lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)N1CCC(N[C@@H]2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4ccc(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: NOVVQYRXOGCBJM-ISJGIBHGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at recombinant full-length human Gal4-fused RORgammat expressed in human Jurkat cells incubated for 18 hrs by steady-glo luciferase reporter gene assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 674.68, ALogP 5.52, HBA 5, HBD 1, PSA 83.55, QED 0.32
Compound (SMILES): C[C@H](Oc1ccc(C(=O)NC2CC2)cc1-c1cn(C)nn1)c1ccccn1
InChIKey: NTLLKKOHPKDCSW-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 363.42, ALogP 2.91, HBA 6, HBD 1, PSA 81.93, QED 0.73
Compound (SMILES): Cc1c(Cn2cc(C(=O)N[C@@H]3CCc4c3ncn4C)cn2)cnc(N2CC3CC3C2)c1C#N
InChIKey: GQHOJYHITHIAKQ-ALLBUHFWSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-Pro-Phe-AMC as fluorogenic substrate measured every 2 mins for 12 mins by microplate reader analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 442.53, ALogP 2.11, HBA 8, HBD 1, PSA 104.66, QED 0.65
Compound (SMILES): Cn1ccc(-c2cc(C(=O)OC3CCCC3)ccn2)n1
InChIKey: LQBCUBDIBKVCSW-UHFFFAOYSA-N
Target: Bifunctional arginine demethylase and lysyl-hydroxylase JMJD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NYC1
Assay: Inhibition of JMJD6 (unknown origin) by Succinate-Glo assay
Measurement: IC50 = 43490 nM (pChEMBL 4.360000133514404)
Descriptors: MW 271.32, ALogP 2.58, HBA 5, HBD 0, PSA 57.01, QED 0.81
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCCCC2)CC(=O)Nc2nccs2)nn1C1CCCC1
InChIKey: FEHRYWLADGMMOB-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 40 mins by TR-FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 580.76, ALogP 5.14, HBA 9, HBD 2, PSA 110.61, QED 0.31
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOCc1ccc(C#N)cc1
InChIKey: RITXIVOTQFRVIG-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using 1% starch as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance method
Measurement: IC50 < 2980 nM (pChEMBL 5.526000022888184)
Descriptors: MW 286.29, ALogP 2.19, HBA 6, HBD 0, PSA 93.98, QED 0.46
Compound (SMILES): Cn1c(=O)c(-c2ccc(F)cc2Cl)cc2cnc(Nc3cccc(S(C)(=O)=O)c3)nc21
InChIKey: ZOLPTXOZGBDIDY-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant RIPK2 (unknown origin) using RS repeat peptide as substrate preincubated for 5 mins followed by substrate and ATP addition and further incubated for 2 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.9, ALogP 3.94, HBA 7, HBD 1, PSA 93.95, QED 0.5
Compound (SMILES): Cc1c(NC(=O)Nc2cc(Cl)c(S(N)(=O)=O)cc2S(N)(=O)=O)oc2ccccc12
InChIKey: HKXIZXSAZGEJTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 by stopped- flow CO2 hydration assay
Measurement: Ki = 200.1 nM (pChEMBL 6.699999809265137)
Descriptors: MW 458.91, ALogP 2.33, HBA 6, HBD 4, PSA 174.59, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)N(CC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)Cc1ccccc1
InChIKey: MWMGHRMYGXIANU-UHFFFAOYSA-N
Target: Protein ADM2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z4H4
Assay: Antagonist activity at human AM2 expressed in 1321N1 cells assessed as inhibition of forskolin-induced cAMP accumulation preincubated for 30 mins followed by forskolin addition in presence of IBMX and measured after 15 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.59, ALogP 4.1, HBA 3, HBD 1, PSA 72.96, QED 0.73
Compound (SMILES): Cc1cc(C)c(Oc2nc(Nc3ccc(C#N)cc3)nc3c2CCCC3)c(C)c1
InChIKey: XWFJOFZUNBLSGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 p66/p51 reverse transcriptase using poly(rA) as template, oligo(dT)16 as primer and RNA/DNA as substrate measured after 40 mins by PICOGreen-dye based spectrofluorimetry analysis
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 384.48, ALogP 5.69, HBA 5, HBD 1, PSA 70.83, QED 0.63
Compound (SMILES): N#Cc1ccc(Nc2ncc(C(F)(F)F)c(NCCCNC=O)n2)cn1
InChIKey: CERFHTLQMQPAIT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 440.6 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.32, ALogP 2.05, HBA 7, HBD 3, PSA 115.62, QED 0.48
Compound (SMILES): O=C1NC(=S)S/C1=C\c1cc(Cl)ccc1C(F)(F)F
InChIKey: UKQQBUVKWNWSCZ-YWEYNIOJSA-N
Target: Protein tyrosine phosphatase type IVA 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75365
Assay: Inhibition of PRL-3 (unknown origin) using DiFMUP as substrate incubated for 1 hr
Measurement: IC50 = 15220 nM (pChEMBL 4.820000171661377)
Descriptors: MW 323.75, ALogP 3.85, HBA 3, HBD 1, PSA 29.1, QED 0.63
Compound (SMILES): CCN(C1CCCC1)S(=O)(=O)c1ccc(NC(=O)NCc2ccncc2)cc1
InChIKey: GJKSDTMKQYQUTD-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.52, ALogP 3.36, HBA 4, HBD 2, PSA 91.4, QED 0.74
Compound (SMILES): N#Cc1ccc(OCc2cccc(C(=O)O)c2)c(Cl)c1
InChIKey: MBAXUKRKGAGKTK-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 287.7, ALogP 3.49, HBA 3, HBD 1, PSA 70.32, QED 0.93
Compound (SMILES): CCCCC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: JTADZTHHYCDWTC-FNORWQNLSA-N
Target: Islet amyloid polypeptide (SINGLE PROTEIN), Homo sapiens
UniProt: P10997
Assay: Inhibition of islet amyloid polypeptide (unknown origin) aggregation after 24 hrs by thioflavin T based fluorescence assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 220.27, ALogP 2.87, HBA 3, HBD 2, PSA 57.53, QED 0.59
Compound (SMILES): CNC(=O)[C@@H](C)N(CC(c1ccccc1)c1ccccc1)C(=O)c1cc(C)c(=O)n(C)c1
InChIKey: UUWPDDLIAFPROJ-LJQANCHMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from 6His-tagged BRD4 BD1/BD2 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 431.54, ALogP 3.1, HBA 4, HBD 1, PSA 71.41, QED 0.62
Compound (SMILES): COc1cc2c(cc1F)C(=O)C(CC1(F)CCN(Cc3ccc(F)cc3)CC1)C2
InChIKey: MVMYQHYYUXPOJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 3.44 nM (pChEMBL 8.460000038146973)
Descriptors: MW 403.44, ALogP 4.72, HBA 3, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): CCCCCC(=O)N[C@H](C(=O)Nc1ccc(CO)cc1)c1ccc(OCc2ccccc2)cc1
InChIKey: ACHJAXAFWMHNCI-MHZLTWQESA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of NS2B-NS3 protease in DENV2proHeLa system assessed as inhibition of luciferase signal incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 460.57, ALogP 5.13, HBA 4, HBD 3, PSA 87.66, QED 0.33
Compound (SMILES): CNC(=O)c1cn(C)c2ccc(-c3ccccc3)cc12
InChIKey: DKTJQWNKXXOOGZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human Nurr1 LBD expressed in HEK293T cells co-expressing firefly luciferase assessed as luciferase activity by hybrid reporter gene assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 264.33, ALogP 3.2, HBA 2, HBD 1, PSA 34.03, QED 0.76
Compound (SMILES): O=C(Nc1ccc(Oc2cc(Nc3cccc(CN4CCCC4)c3)ncn2)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: CHFUZHKHPUYRJZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 548.57, ALogP 7.27, HBA 6, HBD 3, PSA 91.41, QED 0.21
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](CCC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: IXERHRTUHMEUQI-RALROADFSA-N
Target: Calcium and integrin-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99828
Assay: Displacement of Alexa Fluor 647 labelled UNC10245092 peptide from CIB1 (unknown origin) preincubated for 20 mins followed by Alexa-CIB1 phage peptide addition and measured after 20 to 30 mins by TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1522.84
Compound (SMILES): CC(C)=CCC/C(C)=C/Cn1cc(CCP(=O)([O-])[O-])nn1.[Na+].[Na+]
InChIKey: KPGZFFJKLQLLAZ-JOZOFPPJSA-L
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant GGDPS (unknown origin) using FPP and [14C] IPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins by liquid scintillation counting method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 313.34, ALogP 2.69, HBA 4, HBD 2, PSA 88.24, QED 0.57
Compound (SMILES): CC.FC(F)(F)Oc1ccc(/N=c2\ssnc2Cl)cc1Cl
InChIKey: MLZUYLRPWGRHEE-ZTXYIFKNSA-N
Target: Neutral amino acid transporter B(0) (SINGLE PROTEIN), Homo sapiens
UniProt: Q15758
Assay: Inhibition of ASCT2 (unknown origin)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 377.24
Compound (SMILES): NC(=O)C1CN(Cc2csc(N)n2)c2ccccc2O1
InChIKey: OKGXXBMWIAQYLH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6-tagged SIRT1 (unknown origin) expressed in Escherichia coli BL21 (DE3) preincubated for 15 mins followed by NAD+ addition and measured after 30 mins by FLucK529Ac based luminescence assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 290.35, ALogP 0.98, HBA 6, HBD 2, PSA 94.47, QED 0.88
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: RFCWACSNWRAYNU-YNJHBOQMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1635.9
Compound (SMILES): COCn1cnc2c(-c3nc4c(Cl)cc(OC)cc4s3)cc(C)cc2c1=O
InChIKey: QXJFKJUKGPGXEI-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: O88634
Assay: Antagonist activity at PAR4 in ICR mouse platelet-rich plasma assessed as inhibition of PAR4 AP AYPGKF-NH2-induced platelet aggregation by photo-turbidimetry assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 401.88, ALogP 4.25, HBA 7, HBD 0, PSA 66.24, QED 0.51
Compound (SMILES): COc1ccc(Cl)cc1[C@@H]1C[C@H]1CNCCCOc1ccc2ccc(=O)[nH]c2c1
InChIKey: SREQHVVABVWCKT-QFBILLFUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2R assessed as inhibition constant
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.92, ALogP 4.35, HBA 4, HBD 2, PSA 63.35, QED 0.51
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H]1CCN(C(c2cc3c(cc2O)OCO3)c2ccc(F)cc2F)C1
InChIKey: VXOSWZKFFCTJIG-CKAQCJTGSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of human KDM4D expressed in Escherichia coli BL21 (DE3) using biotinylated H3-derived peptide and 2-OG as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaLISA assay
Measurement: IC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 448.47, ALogP 4.09, HBA 6, HBD 2, PSA 80.26, QED 0.73
Compound (SMILES): ONCc1ccc(-c2ncc(OCCC3CCNCC3)nc2-c2ccc(CNO)cc2)cc1
InChIKey: LWXKBVKHXXDHKI-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition Dengue serotype-2 NS3B/NS3 protease using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 449.56, ALogP 3.54, HBA 8, HBD 5, PSA 111.56, QED 0.3
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]ccc3n2)cnc1Cl)c1ccccc1
InChIKey: YEAZBWCKVNORJE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate in presence of ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 385.84, ALogP 3.47, HBA 5, HBD 2, PSA 100.63, QED 0.52
Compound (SMILES): CCOc1cc2c(cc1OC)CCN(C=O)[C@H]2Cc1c[nH]c2cccc(Cl)c12
InChIKey: INMYVTFMKJLDOY-IBGZPJMESA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of recombinant human PDE4D (83 to 416 residues) expressed in Escherichia coli BL21 (DE3) assessed as hydrolysis of [3H]-cAMP measured after 30 mins by Scintillation proximity assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 398.89, ALogP 4.53, HBA 3, HBD 1, PSA 54.56, QED 0.62
Compound (SMILES): CCS(=O)(=O)N1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc21
InChIKey: CHXKMDOUBAUDDP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 (808 to end residues) KTFCGTPEYLAPE as substrate measured after 40 mins in presence of [gamm33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 2.72 nM (pChEMBL 8.5600004196167)
Descriptors: MW 426.55, ALogP 3.69, HBA 7, HBD 1, PSA 93.01, QED 0.65
Compound (SMILES): N#Cc1ccc(-c2cc3c(CN4CCC(N)C4)coc3cc2-c2ccc(F)cc2)cc1
InChIKey: PULTVXLQRCFDMC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 by horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 411.48, ALogP 5.31, HBA 4, HBD 1, PSA 66.19, QED 0.49
Compound (SMILES): CCOC(=O)C(Nc1ccc(S(N)(=O)=O)cc1)C(=O)c1ccc(OC)cc1
InChIKey: WTJQQSKLNCAOJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 313.9 nM (pChEMBL 6.5)
Descriptors: MW 392.43, ALogP 1.57, HBA 7, HBD 2, PSA 124.79, QED 0.4
Compound (SMILES): O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(CN3CCCC3)s1)CC2
InChIKey: ZLIXNLKVOFWMOW-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-CHKtide as substrate in presence of [32P]gammaATP incubated for 60 mins by microplate scintillation counter analysis
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 431.01, ALogP 4.17, HBA 5, HBD 1, PSA 48.47, QED 0.79
Compound (SMILES): C#Cc1cccc(Nc2ncnc3cc(OCc4ccccc4)c(OC)cc23)c1
InChIKey: TZKBDZHEJIQJLX-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant full length LSD1 (unknown origin) transfected in Escherichia coli BL21 (DE) using H3K4me2 as substrate by flourescence based analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 381.44, ALogP 4.94, HBA 5, HBD 1, PSA 56.27, QED 0.48
Compound (SMILES): COc1cc(/C=N\NC(=O)c2cc(-c3cccs3)n(-c3ccc(S(N)(=O)=O)cc3)n2)cc(OC)c1OC
InChIKey: RMLWWPVSZOCLDN-WGARJPEWSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 541.61, ALogP 3.04, HBA 10, HBD 2, PSA 147.13, QED 0.24
Compound (SMILES): O=C(Nc1ccc2[nH]c(=S)sc2c1)[C@H]1CCCN1
InChIKey: RTLIKDMZBLAOAH-SECBINFHSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human chymotrypsin-like beta 5i subunit of iCP using suc-LLVY-AMC as flurogenic substrate for 90 mins by fluorescence-based assay
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 279.39, ALogP 2.65, HBA 4, HBD 3, PSA 56.92, QED 0.74
Compound (SMILES): O=C(NCC1CCNCC1)c1cc2ccc(-c3ccc(Oc4ccccc4)cc3)cc2[nH]1
InChIKey: FLZHICPYUSJYEF-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 425.53, ALogP 5.36, HBA 3, HBD 3, PSA 66.15, QED 0.39
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2c[nH]nn2)cc1
InChIKey: BSQYMYJUZLPDDM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Activation of human NAMPT
Measurement: EC50 = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 289.3, ALogP 1.3, HBA 5, HBD 3, PSA 109, QED 0.72
Compound (SMILES): Cc1nc(Nc2ncc(C(=O)Nc3c(C)csc3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIKey: JKDJAOQUTMBBQB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of wild type ABL1 (unknown origin) using poly(Ala, Glu, Lys, Tyr) as substrate in presence of [32P]gammaATP by microplate scintillation counter analysis
Measurement: IC50 = 5.02 nM (pChEMBL 8.300000190734863)
Descriptors: MW 494.05, ALogP 3.38, HBA 10, HBD 3, PSA 106.51, QED 0.46
Compound (SMILES): CCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)CCc1ccc(O)c(OC)c1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: RJRWPANOPRZIHK-XTEPFMGCSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 NL4-3 reverse transcriptase using random mRNA as template and GADPH as primer measured at 42 degreeC for 5 mins, 95 degreeC for 10sec and 60 degreeC for 60 sec by qRT-PCR analysis
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 570.71, ALogP 3.53, HBA 7, HBD 3, PSA 125.4, QED 0.26
Compound (SMILES): C#CC(=O)N1CCC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(Br)cc5)cc4)[nH]c23)CC1
InChIKey: OUVYLZSJSLROTJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 532.4, ALogP 4.32, HBA 5, HBD 2, PSA 105.72, QED 0.37
Compound (SMILES): C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c12
InChIKey: KAXDXCCNNAIBHQ-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Displacement of Cy5-labelled tracer from biotinylated GDP-loaded human recombinant KRAS G12D mutant (1 to 169 residues) measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 582.66, ALogP 4.76, HBA 8, HBD 2, PSA 86.64, QED 0.33
Compound (SMILES): NC(=O)c1cncc2[nH]c(C3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc12
InChIKey: USWHPEMIZYRJNL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 525.54, ALogP 3.04, HBA 6, HBD 3, PSA 150.72, QED 0.32
Compound (SMILES): CC(=O)N1CCN(c2ccc(C3(Nc4ccc(OCc5ccc(C(F)(F)F)nc5)nn4)CC3)cc2)CC1
InChIKey: LUNBAZWFRYHNLH-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human ATX using LPC as substrate incubated for 2 hrs by RapidFire autosampler system
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 512.54, ALogP 4.24, HBA 7, HBD 1, PSA 83.48, QED 0.51
Compound (SMILES): O=C(c1ccc(Sc2cccc(Cl)c2)cc1)C1CCN(C(=O)c2cccc(O)c2)CC1
InChIKey: PKAQUNGIGQUFCS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA as substrate by microplate reader method
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 451.98, ALogP 5.93, HBA 4, HBD 1, PSA 57.61, QED 0.49
Compound (SMILES): Nc1cccc2[nH]nc(Br)c12
InChIKey: ALMVLRQMJKZIPQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl (unknown origin) using 5'FAM labeled KKKKEEIYFFF-NH2 peptide as substrate incubated for 1.5 hrs
Measurement: IC50 = 486000 nM (pChEMBL 3.309999942779541)
Descriptors: MW 212.05, ALogP 1.91, HBA 2, HBD 2, PSA 54.7, QED 0.65
Compound (SMILES): CC(=O)N1CCCN(c2cccc(Nc3nccc(-c4n[nH]c5ccccc45)n3)c2)CC1
InChIKey: IHLNWRDTNQHABM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Glu/Tyr peptide substrate incubated for 120 mins measured after 40 mins incubation under dark by ADP-glo based luminescence assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 427.51, ALogP 3.82, HBA 6, HBD 2, PSA 90.04, QED 0.51
Compound (SMILES): COc1ccc(C2CC(c3ccccc3C)=NN2c2ccc(C(=O)N3CCOCC3)cc2)cc1
InChIKey: MMAHNUGCELPIJH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of recombinant full length GST-tagged PDE5A1 (unknown origin) expressed in baculovirus infected Sf9 insect cells using TAMRA-cGMP as substrate incubated for 1.5 hrs by IMAP-FP assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 455.56, ALogP 4.83, HBA 5, HBD 0, PSA 54.37, QED 0.55
Compound (SMILES): CCOC(CCn1c(Cc2nn(C)c(=O)c3ccccc23)nnc1SCC(=O)Nc1ccc(Cl)cc1Cl)OCC
InChIKey: PBCQBGMZGHYFPR-UHFFFAOYSA-N
Target: Interleukin-15 (SINGLE PROTEIN), Mus musculus
UniProt: P48346
Assay: Inhibition of IL-15 in mouse 32Dbeta cells assessed as decrease in cell growth in presence of RLI incubated for 30 mins followed by RLI addition and measured after 2.5 days by alamar blue assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 605.55, ALogP 4.94, HBA 10, HBD 1, PSA 113.16, QED 0.17
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3c(OCCN4CCOCC4)cc(C(=O)O)cc3s2)c(Cl)c1Cl.Cl
InChIKey: LQRPZEZHHWRIGG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase assessed as reduction in relaxation of supercoiled pNO1 DNA measured after 30 mins by fluorescence assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 499.38, ALogP 3.9, HBA 7, HBD 3, PSA 116.78, QED 0.45
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccc4ccccc4c3)c2CN1Cc1cccc(F)c1F
InChIKey: YYTWPCDBYLBCLB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 432.47, ALogP 5.34, HBA 3, HBD 2, PSA 61.02, QED 0.46
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)CC#N
InChIKey: CPESZBNARSYUSM-GIVPXCGWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Agonist activity at glucocorticoid receptor in rat INS-1 832/13 cells transfected with CCL2-promoter luciferase plasmid construct assessed as reduction in IL-1 beta induced inflammation by luciferase reporter gene assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 351.43, ALogP 4.03, HBA 4, HBD 1, PSA 61.84, QED 0.91
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2n[nH]c3c2CN(Cc2cccc(F)c2F)C3(C)C)cc1
InChIKey: WKJGMTSTZCGZQX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 425.48, ALogP 4.26, HBA 4, HBD 2, PSA 64.26, QED 0.64
Compound (SMILES): CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc(F)c1
InChIKey: SNLGOTGWGWMGRB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed in baculovirus infected Sf21 cells using TK as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 364.42, ALogP 4.05, HBA 3, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC(=O)CC[C@H](NC(=O)CCCCCCCCCCC)C(=O)O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)O)C(=O)O
InChIKey: IWLJBTTUWHVDCA-SVWSIEHRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Activation of GLP1R (unknown origin) CRE-bla expressed in CHO-K1 cells assessed as receptor potency incubated for 1 hrs by time resolved fluorescence resonance energy transfer immunoassay
Measurement: EC50 = 0.0101 nM (pChEMBL 11)
Descriptors: MW 1059.35
Compound (SMILES): O=C(O)c1cnn(-c2ccccc2)c1C1CC1
InChIKey: GOFLYUKBUGVGJT-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human recombinant His-tagged Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 1100000 nM (pChEMBL 2.9600000381469727)
Descriptors: MW 228.25, ALogP 2.45, HBA 3, HBD 1, PSA 55.12, QED 0.88
Compound (SMILES): C#CC(=O)N1CC(c2cnn3c(C(N)=O)c(-c4ccc(Oc5ccc(OC)cc5)cc4)[nH]c23)C1
InChIKey: GUGCOQNZIOTJQQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (1 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 455.47, ALogP 2.79, HBA 6, HBD 2, PSA 114.95, QED 0.43
Compound (SMILES): COc1cccc(N2CCN(CCCCCCn3c(=O)oc4ccccc4c3=O)CC2)c1
InChIKey: ZCYAVVIQVLNLSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR expressed in human HEK293 cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 437.54, ALogP 3.35, HBA 7, HBD 0, PSA 67.92, QED 0.48
Compound (SMILES): CCNC(=O)c1cc(Cc2ccccc2)nc(C(=O)NC)c1
InChIKey: NYGFAAJVFGLGIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-Thr-BRD4 (1 to 477 residues) BD1 Y97A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 297.36, ALogP 1.78, HBA 3, HBD 2, PSA 71.09, QED 0.88
Compound (SMILES): CC1(C)C[C@H](Nc2cc(NCc3cnccc3C(F)(F)F)ncc2C#N)CC(C)(C)[C@@H]1O
InChIKey: JRKIWLCZVXSNKH-MOBUCQHHSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKA-theta (unknown origin) using Fam-labelled S6-derived peptide incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.51, ALogP 4.97, HBA 6, HBD 3, PSA 93.86, QED 0.6
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4scc(-c5cccc(N6CCCS6(=O)=O)c5)c4n3)cc2)CC1
InChIKey: GHCSYNVJDJYJNG-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant FAK (unknown origin) by radiometric kinase assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 534.71, ALogP 4.78, HBA 8, HBD 1, PSA 81.67, QED 0.38
Compound (SMILES): O=C1NC(=O)C(CCC(=O)N2CCN(c3cccc(Cl)c3)CC2)(C2CCC2)N1
InChIKey: OZCHHZBVARYTFA-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: In Vitro Assay: ADAMTS-5:Protocol 1: The basis for the assay is the cleavage of the substrate TBIS-1 (5 FAM-TEGEARGSVILLK (5TAMRA)K-NH2) (SEQ ID No 2) by human ADAMTS-5.For the dose response (10 point), 4 μL of a dilution series of compound (2 mM highest concentration, 1/5 dilution in DMSO further diluted 1 in 10 in water, corresponding to a final highest concentration of 20 μM), is transferred to 384 well Fluotrac 200 plate (Greiner, cat #781076) and incubated at room temperature for 30 min with a 26 μL buffer solution (50 mM Hepes pH7.5, 100 mM NaCl, 5 mM CaCl2, 0.1% CHAPS, 5% glycerol) containing hADAMTS-5 (0.5 ng/L) (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration).The reaction is initiated by adding to the assay plate TBIS-1 (10 μL, 4.5 μM, Anaspec) in the same buffer.Finally, the fluorescence is read on the Envision (Perkin Elmer) after an incubation of 60 min at Room Temperature (Excitation 485 nm, emission 530).
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 404.9, ALogP 2.15, HBA 4, HBD 2, PSA 81.75, QED 0.74
Compound (SMILES): Cn1ncc(N[C@@H]2CCNC2)c(Cl)c1=O
InChIKey: VEVITSUXBQZDFS-ZCFIWIBFSA-N
Target: Nucleosome-remodeling factor subunit BPTF (SINGLE PROTEIN), Homo sapiens
UniProt: Q12830
Assay: Inhibition of HIS9-tagged BPTF (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by AlphaScreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 228.68, ALogP 0.21, HBA 5, HBD 2, PSA 58.95, QED 0.76
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H]1Cc2c([nH]c3ccccc23)CN([C@H](Cc2ccccc2)C(=O)O)C1=O
InChIKey: KXLOKYQKQCFLHK-UDPUCVFISA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75,Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cells incubated for 1 hr by gamma counting analysis
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1616.9
Compound (SMILES): CCCCc1cc2c(OC)cc(C3(CCCC)CCCCC3)cc2oc1=O
InChIKey: FXAOTRQIBOIVGK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant CB1 receptor expressed in CHO-K1 cell membrane measured after 3 hrs by scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.53, ALogP 6.54, HBA 3, HBD 0, PSA 39.44, QED 0.5
Compound (SMILES): Cc1c(N2CC[C@@H](C3(N)CC3)C2)c(F)cc2cc(-c3n[nH]c(=O)o3)c(=O)n(C3CC3)c12
InChIKey: HVKHWZLIHFKVHC-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide from human ERG after 60 mins by scintillation counting method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 425.46, ALogP 2.44, HBA 7, HBD 2, PSA 110.15, QED 0.66
Compound (SMILES): O=C(Cc1cc(F)cc(F)c1)NCc1cc(C(F)(F)F)nn1-c1cccc(Cl)c1
InChIKey: RVTNDOMVXVYVFS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced TRPV1 activation by FLIPR method
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 429.78, ALogP 4.68, HBA 3, HBD 1, PSA 46.92, QED 0.6
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cc3cc([N+](=O)[O-])c(O)c(O)c3oc2=O)ccc1O
InChIKey: YUHMHFTUCNXBEA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 Reverse transcriptase RNase H expressed in Escherichia coli using 5'-UUUUUUUUUAGGAUACAUAUGGUUAAAGU-3' oligonucleotide as substrate and DNA21P as primer in presence of [gamma32P]-ATP by PAGE analysis
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 416.3, ALogP 1.86, HBA 10, HBD 4, PSA 189.44, QED 0.12
Compound (SMILES): CCOC(=O)c1cnn(C(=O)c2cc(-c3ccc(Cl)cc3)nc3ccc(OC)cc23)c1N
InChIKey: NNOGPQHEKLDSBU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by EIA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.88, ALogP 4.21, HBA 8, HBD 1, PSA 109.33, QED 0.45
Compound (SMILES): CCC1CN(c2ncc(-c3ccc(-c4cc(F)c5nc(C)cn5c4)cc3O)nn2)CCN1
InChIKey: XFOVIJVTPPLQKM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of endogenous Huntingtin protein (unknown origin) incubated for overnight in presence of MW1/MAB2166 monoclonal antibody by ELISA-based MSD electrochemiluminescence assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 433.49, ALogP 3.19, HBA 8, HBD 2, PSA 91.47, QED 0.51
Compound (SMILES): FC(F)n1cc(-n2cnc3c(NCc4nc5cc(Cl)c(Cl)cc5[nH]4)nc(N4CCOCC4)nc32)cn1
InChIKey: CUNVHFMIKBBAIC-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of casein kinase 1delta (unknown origin)
Measurement: IC50 = 1257 nM (pChEMBL 5.900000095367432)
Descriptors: MW 535.35, ALogP 4.04, HBA 10, HBD 2, PSA 114.6, QED 0.34
Compound (SMILES): CCN(CC)c1ccc2c(C)c(CCOC(=O)NCc3cccnc3)c(=O)oc2c1
InChIKey: VRDPHEDNYCIAEF-UHFFFAOYSA-N
Target: Immunoglobulin lambda variable 6-57 (SINGLE PROTEIN), Homo sapiens
UniProt: P01721
Assay: Stabilization of AL patient derived fluorescein-labeled IGLV6-57 T46L/F49Y mutant measured after 24 hrs by proteolysis coupled-fluorescence polarization assay
Measurement: EC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 409.49, ALogP 3.81, HBA 6, HBD 1, PSA 84.67, QED 0.57
Compound (SMILES): Fc1c(COc2ccc(C(F)(F)F)cc2Cl)cccc1-c1nnn[nH]1
InChIKey: REODVGGSFXBHMM-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA9
Assay: Antagonist activity at human MRGPRX4 expressed in HEK cells incubated in dark for 1 hr at 37 degree C and then incubated for 30 mins at room temperature in presence of 10 pM of bilirubin by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 372.71, ALogP 4.26, HBA 4, HBD 1, PSA 63.69, QED 0.7
Compound (SMILES): CCN(C(=O)C1CC1)c1cc(-c2ccc(NC(=O)C3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: FMHYLWKBQLTJKF-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using SAM as substrate incubated for 60 mins by luminescence microplate reader assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 584.72, ALogP 5.03, HBA 5, HBD 3, PSA 120.6, QED 0.33
Compound (SMILES): CC(C)Cc1cccc(C(=O)Nc2c(O)c3ccc(O)cc3oc2=O)c1
InChIKey: BFHJZQRKXGDGFG-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H492
Assay: Displacement of sGFP-p62-LIR peptide from human N-terminal SNAP-fused LC3A by time-resolved FRET assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 353.37, ALogP 3.66, HBA 5, HBD 3, PSA 99.77, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(-c2ncc(OCC3CCNCC3)nc2-c2ccc(-c3ccoc3)cc2)cc1
InChIKey: UAEQRYYQJGWPQV-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition Zika virus NS3B (47 to 95 residues)/NS3 (1 to 170 residues) protease expressed in Escherichia coli BL21 using 7-amino-4-methylcoumarin as substrate by fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 468.6, ALogP 5.51, HBA 6, HBD 1, PSA 63.42, QED 0.37
Compound (SMILES): CCOc1cc(NC(=O)NCc2cc(C)c(-c3cn(C)nc3C(F)(F)F)nn2)cc(C(F)(F)F)n1
InChIKey: MGJMUVKYINFAQC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Agonist activity at human S1P2 receptor expressed in CHO cells assessed as calcium flux measured for 3 mins by fluorescence assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 503.41, ALogP 4.34, HBA 7, HBD 2, PSA 106.85, QED 0.49
Compound (SMILES): CCC[C@@H]1CN([C@H](CC2CCCCC2)N2CCC[C@H]2CN2C(=N)NC[C@H]2C(C)C)C(=N)N1CCCC(C)C
InChIKey: SFSLCVHLSSZNCJ-GIFPIDKJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse melanocortin receptor 5 expressed in HEK293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: EC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 529.86, ALogP 5.77, HBA 3, HBD 3, PSA 72.69, QED 0.28
Compound (SMILES): O=c1c(Cc2ccccc2)n[nH]c(=S)n1/N=C/c1cc2cc(OCc3ccccc3)ccc2nc1O
InChIKey: YGFBHDLSZNZFIU-LQKURTRISA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition by colorimetric analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 495.56, ALogP 4.61, HBA 8, HBD 2, PSA 105.39, QED 0.25
Compound (SMILES): COc1cc(NC(=O)C(C)C)ccc1C1=C(Nc2cccc(C#N)c2)C(=O)NC1=O
InChIKey: LZYFXQSDTZSWLB-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 404.43, ALogP 2.64, HBA 6, HBD 3, PSA 120.32, QED 0.64
Compound (SMILES): Cc1ccc(NCC(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: RUHIKRYHSAQXPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 pre-incubated for 15 mins measured by stopped flow CO2 hydration assay
Measurement: Ki = 315.1 nM (pChEMBL 6.5)
Descriptors: MW 347.44, ALogP 1.68, HBA 4, HBD 3, PSA 101.29, QED 0.74
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(C)(=O)=NC(=O)CCc3cn(CCCCCCCC(=O)NCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)nn3)c2)n1
InChIKey: PYHFRPQJHUMRSC-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK or histone H1 as substrate incubated for 2 hrs in presence of [gamma-33P]ATP by radioactive filter binding assay
Measurement: IC50 = 9.25 nM (pChEMBL 8.029999732971191)
Descriptors: MW 951.05, ALogP 4.75, HBA 16, HBD 4, PSA 261.82, QED 0.05
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)N[C@@H](C)c1ccccc1
InChIKey: QTIAXUAWMLBIGP-NSHDSACASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]mepyramine from human histamine H1 receptor expressed in sf9 insect cell membranes co-expressing RGS4 incubated for 60 mins by microbeta scintillation counting method
Measurement: Ki = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 360.49, ALogP 2.34, HBA 4, HBD 4, PSA 118.42, QED 0.36
Compound (SMILES): COc1ccc2ncc(F)c(C[C@H](O)[C@H]3OC[C@H](NCc4ccc5c(c4)OCCO5)CO3)c2n1
InChIKey: YERDVHADHPXHFF-KFSOKAEPSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus Gyrase supercoiling activity assessed as reduction in supercoiling pBR322 DNA by measuring relaxation by bromophenol blue staining based TAE gel method
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 471.49, ALogP 1.98, HBA 9, HBD 2, PSA 104.19, QED 0.54
Compound (SMILES): CCc1nnc2c(Oc3ccc(NS(=O)(=O)c4cc(Cl)ccc4OC)cc3)nc3cc(C)c(C)cc3n12
InChIKey: RRSGAGAIGGFLOQ-UHFFFAOYSA-N
Target: Urea transporter 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62668
Assay: Inhibition of rat UT-A1 expressed in MDCK cells incubated for 15 mins by fluorescence plate reader assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 538.03, ALogP 5.71, HBA 8, HBD 1, PSA 107.71, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(Cl)cc1)c1cccc(-c2n[nH]c3cc(F)ccc23)c1
InChIKey: KZSQYNDFBLBPPD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of human recombinant full length N-terminal GST tagged MEK4 expressed in Sf21 cells using p38 alpha as substrate pre-incubated for 30 mins followed by addition of ATP and measured after 150 mins by ADP-Glo kinase assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.85, ALogP 4.82, HBA 3, HBD 2, PSA 74.85, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)N[C@@H](Cc1cccs1)C(=O)N[C@@H](CC(C)C)[C@H](O)CNc1ccc(C(=O)O)cc1
InChIKey: HDQLIPWMAUVTNL-ZEOIWUETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant BACE-1 (unknown origin) using H-Ile-Lys-Thr-Glu-Glu-Ile-Ser-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Arg-His-Asp-Ser-Gly-NH2 peptide as substrate incubated for 90 mins by analytical HPLC analysis
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 661.82, ALogP 2.2, HBA 9, HBD 8, PSA 220.18, QED 0.1
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCN5CCOCC5)cc4)CC3)noc2c1
InChIKey: BTEMXIHCAGOPHX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor (unknown origin)
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 467.59, ALogP 4.49, HBA 6, HBD 0, PSA 50.97, QED 0.43
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCN(S(=O)(=O)N(C)Cc2cccc(C)c2)C3)CC1
InChIKey: ZGKAIGOQJZJHOE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at europium-labeled human RORgammat LBD assessed as induction of XL665-labeled co-activator SRC1 recruitment incubated for 1 hr by dual FRET assay
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 456.61, ALogP 2.4, HBA 4, HBD 0, PSA 64.17, QED 0.69
Compound (SMILES): C=CC(=O)N1CCC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(CC)ccn4)cc3)c(C(N)=O)n2N)C1
InChIKey: WFXFDPPTXCNXEZ-LJQANCHMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length N-terminal GST tagged BTK (2 to 659 residues) (unknown origin) expressed in Sf21 insect cells using NH2-ETVYSEVRK-biotin as substrate preincubated for 1 hr followed by ATP addition and measured after 2 hrs by ELISA
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 487.56, ALogP 2.46, HBA 7, HBD 3, PSA 149.23, QED 0.34
Compound (SMILES): O=C(NCC1CCNCC1)c1c[nH]c2cc(-c3ccc(-c4ccccc4)cc3)ccc12
InChIKey: WLGJJBVUWKQYHL-UHFFFAOYSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of Zika virus recombinant NS2B (47 to 95 residues)/NS3 (1 to 177 residues) protease expressed in Escherichia coli BL21 using Bz-Nle-Lys-Lys-Arg-AMC as substrate preincubated for 10 mins by fluorescence-based biochemical assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 409.53, ALogP 5.23, HBA 2, HBD 3, PSA 56.92, QED 0.42
Compound (SMILES): CC(C)C(CN1CCCCC1=O)c1ccc(-c2ccc3cccc(F)c3c2)[nH]c1=O
InChIKey: UIDHZAOQJKHUSM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE2 from human EP3 receptor expressed in CHO cells by radioligand competition binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 406.5, ALogP 5.09, HBA 2, HBD 1, PSA 53.17, QED 0.64
Compound (SMILES): CC1CC(=O)c2c3c(n(CCc4ccccc4)c2C1)-c1cc(OCCCCCCOc2ccc4c(c2)-c2c(c5c(n2CCc2ccccc2)CC(C)CC5=O)C4=O)ccc1C3=O
InChIKey: DBQDXLJJZCCVOT-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 transfected in human HEK293 cells assessed as inhibition of mitoxantrone efflux measured after 30 mins by FACS Calibur cytometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 825.02, ALogP 10.75, HBA 8, HBD 0, PSA 96.6, QED 0.1
Compound (SMILES): CCCCc1oc2ccccc2c1C(=O)c1ccc(OCC(=O)N2CCCC2)cc1
InChIKey: KFOZMUQQOMLNRO-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Activation of recombinant human SIRT3 assessed as lysyl deacetylase activity using (Gln-Pro-Lys-Lys(Ac)) peptide substrate by fluorescent assay
Measurement: EC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 405.49, ALogP 5.01, HBA 4, HBD 0, PSA 59.75, QED 0.49
Compound (SMILES): C[C@H]1COc2c(N3CC[C@@H](C4(N)CC4)C3)cc(Cl)c3cc(C(=O)O)c(=O)n1c23
InChIKey: UYMSSJHOLGXPSV-WDEREUQCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Qpatch clamp method
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 403.87, ALogP 2.62, HBA 6, HBD 2, PSA 97.79, QED 0.82
Compound (SMILES): O=C1CCCc2c1cnn2-c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1
InChIKey: ZJJNFWVNGQQDTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 401.88, ALogP 3.85, HBA 5, HBD 1, PSA 81.06, QED 0.72
Compound (SMILES): Cc1c(F)ccc(N2CCN(C(=O)Cn3nc(C(=O)N4CCC(O)C(CO)C4)c4c3C[C@H]3C[C@@H]43)C3(CC3)C2)c1C
InChIKey: XQTYSIRZHFUWEN-SNZQLRPQSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma stimulated human HeLa cells incubated for 48 hrs by fluorescence microplate reader assay
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 551.66, ALogP 2, HBA 7, HBD 2, PSA 102.14, QED 0.59