lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2cc(Cl)ccc2Cl)CC1=O
InChIKey: UZWWLSHYRYLEJS-UVTDQMKNSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 355.27, ALogP 3.04, HBA 4, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCNC(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: BFKVKNBAMQQNHO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 623.89, ALogP 10.54, HBA 5, HBD 3, PSA 91.93, QED 0.09
Compound (SMILES): CC(C)C[C@H](N)COc1cncc(-c2ccc3[nH]nc(C#Cc4ccsc4)c3c2)c1
InChIKey: VEZMWMSMHXKTFY-FQEVSTJZSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) incubated for 10 mins in presence of ATP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 416.55, ALogP 4.84, HBA 5, HBD 2, PSA 76.82, QED 0.44
Compound (SMILES): O=C1NC2(CC(C3CCC3)C2)C(=O)N1c1cncc(F)c1
InChIKey: FOZLXSUKKDDCIZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease assessed as hydrolysis of quenched fluorogenic substrate
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 289.31, ALogP 2.23, HBA 3, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cccc(CNC(=O)Cc2ccc(S(=O)(=O)F)cc2)c1
InChIKey: AMFXDFZQLIEYLS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Rate of protein modification at carbonic anhydrase II (unknown origin) fragment assessed as inhibition constant
Measurement: Ki < 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 386.43, ALogP 0.85, HBA 5, HBD 2, PSA 123.4, QED 0.71
Compound (SMILES): COc1cccc(-c2csc(=O)n2CC(=O)Nc2ccc(Br)cc2)c1
InChIKey: VKMUHFBPTGLTAO-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 419.3, ALogP 3.99, HBA 5, HBD 1, PSA 60.33, QED 0.68
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)B(O)O)C1CCCC1
InChIKey: NWSNXGBUSHMFLC-DCPHZVHLSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 460.34
Compound (SMILES): COCCOc1cc(Cl)cc(-c2cc(-c3ccccc3C#N)cn(-c3cccnc3)c2=O)c1
InChIKey: QRCHFFNDYYKHQM-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant main protease
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 457.92, ALogP 5.12, HBA 6, HBD 0, PSA 77.14, QED 0.36
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(C(=O)Nc3nnc(SCc4ccc(F)cc4F)s3)cc2)S1
InChIKey: YOMXIRXNYPFDLA-CHHVJCJISA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 490.54, ALogP 4.68, HBA 8, HBD 2, PSA 101.05, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)c2nc3ccc(O)cc3s2)cc1F
InChIKey: JKFRKXAUCUGUTO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 851 nM (pChEMBL 6.070000171661377)
Descriptors: MW 332.36, ALogP 3.08, HBA 5, HBD 2, PSA 71.45, QED 0.77
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cc(Cl)cc(Cl)c3)CC2)cc1[N+](=O)[O-]
InChIKey: YMECXEARQLOEQO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 514.39, ALogP 3.53, HBA 7, HBD 0, PSA 116.05, QED 0.24
Compound (SMILES): C=CC(=O)N1C[C@@H](n2cc(C3CCOCC3)nn2)[C@H](OCc2ccc(C(F)(F)F)cc2)C1
InChIKey: OMQJDWIUTQWPGX-WOJBJXKFSA-N
Target: Transcriptional enhancer factor TEF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28347
Assay: Inhibition of N-terminal His-tagged human TEAD1 expressed in Escherichia coli BL21 (DE3) (209 to 424 residues) by affinity chromatography analysis
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 450.46, ALogP 3.35, HBA 6, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): COc1cc(F)c(OCCCC(=O)O)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2cccc(S(=O)(=O)C(F)(F)F)c2)[C@@H]2C=C[C@H]1C2
InChIKey: IKNRNMFEEGFZSS-PBNMTAJQSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in T-Rex-CHO-K1 cells assessed as stimulation of cAMP production incubated for 45 mins by HTRF assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 614.57, ALogP 3.93, HBA 7, HBD 3, PSA 148.1, QED 0.2
Compound (SMILES): COc1ccc(C(=O)N2CCC(Oc3cccc4c3/C(=C/c3ccc5[nH]cnc5c3)C(=O)N4)CC2)cc1
InChIKey: KEHFVDHJXNSSFH-JCMHNJIXSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 494.55, ALogP 4.75, HBA 5, HBD 2, PSA 96.55, QED 0.39
Compound (SMILES): Nc1cccc(S(=O)(=O)NCCc2ccccc2)c1
InChIKey: NRHKMWZBVZGFBX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of human PRMT1 using histone H4 as substrate preincubated for 5 mins followed by SAM addition and measured after 1 hr by microplate reader assay
Measurement: IC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 276.36, ALogP 1.79, HBA 3, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)CCN(CC(F)F)CC3)S(=O)(=O)N1
InChIKey: NHFWJPORIWEHFH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 using DiFMUP as substrate by fluorescence based phosphatase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 379.36, ALogP 0.38, HBA 5, HBD 2, PSA 89.95, QED 0.79
Compound (SMILES): CCn1cc2c(n1)c(=O)n(-c1cnccn1)c1cc(Cl)ccc21
InChIKey: REDLGMAZTQMMJB-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 incubated for 30 mins by colorimetric phosphate assay
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 325.76, ALogP 2.8, HBA 6, HBD 0, PSA 65.6, QED 0.57
Compound (SMILES): Cl.NC1CSC2(SC1)C1CC3CC(C1)CC2C3
InChIKey: PQCWNEZSSPWDDM-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of influenza A virus A/Udorn/72 matrix protein 2 V27A mutant expressed in Xenopus laevis oocytes measured after 2 mins by two-electrode patch clamp assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 255.45, ALogP 2.95, HBA 3, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CCCc1cn(CCCCc2ccc(OC[C@@H](O)CNC(C)C)cc2)nn1
InChIKey: NMWHGPYHVSOOCN-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition of ISO-induced cAMP production at EC80 preincubated for 15 mins followed by agonist addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 374.53, ALogP 2.99, HBA 6, HBD 2, PSA 72.2, QED 0.53
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2ccc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)cc3)nc2)CC1
InChIKey: NMOOMEPDHZVWFQ-XTCXTYGJSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Binding affinity to CBP BD (unknown origin) incubated for 2.5 hrs by Alphascreen assay
Measurement: IC50 = 444.3 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1015.09
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2ccncc12
InChIKey: BCGSJNRLRNZLBR-NSHDSACASA-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 incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 371.41, ALogP 2.42, HBA 9, HBD 3, PSA 144.35, QED 0.5
Compound (SMILES): FC(F)c1c(Br)c(Br)cc2c1nc(N1CCNCC1)n2C1CCOCC1
InChIKey: YRFOQHHFWYWAST-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Displacement of tracer 236 from CDK8/cyclin C (unknown origin) preincubated for 15 mins followed by tracer addition and measured after 60 mins by FRET based lanthascreen assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 494.18, ALogP 4.26, HBA 5, HBD 1, PSA 42.32, QED 0.69
Compound (SMILES): COCc1coc(Cn2ncc(NC(=O)c3nc(C)oc3-c3cccc(C)c3)n2)n1
InChIKey: BMOAUFKSGYTVOZ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) in HEK293 cells
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 408.42, ALogP 2.98, HBA 9, HBD 1, PSA 121.1, QED 0.5
Compound (SMILES): Cc1cc(-c2scnc2C)ccc1CNC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](NC(=O)C1(C#N)CC1)C(C)(C)C
InChIKey: YWDQDLHFLQHLOE-GIWBLDEGSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 537.69, ALogP 2.84, HBA 7, HBD 3, PSA 135.42, QED 0.5
Compound (SMILES): C[C@@H]1C(=O)N(C)c2cnc(Nc3cc(F)c(O)c(F)c3)nc2N1Cc1ccccc1
InChIKey: HSMBCQDHUGIUHK-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 128.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 411.41, ALogP 3.58, HBA 6, HBD 2, PSA 81.59, QED 0.64
Compound (SMILES): Cc1cc(-n2cc(CNC[C@H](O)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N
InChIKey: MFLMYZVCGTZAJN-FQEVSTJZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in T-REX-CHO cells incubated for 30 mins by thallium flux assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.44, ALogP 2.25, HBA 8, HBD 2, PSA 113.06, QED 0.61
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(N)=O)c1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIKey: SJXIJJJBKYJBIP-RCLSDMTESA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 515.64, ALogP 1.27, HBA 7, HBD 4, PSA 154.72, QED 0.44
Compound (SMILES): NCCN(Cc1ccc2ccccc2c1)c1nc(C(=O)Nc2ccc(O)cc2)cs1
InChIKey: UKTIJZJOHLGMQZ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13507
Assay: Antagonist activity at human TRPC3 stably expressed in HEK293 cells inhibition of calcium influx by calcium fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 418.52, ALogP 4.22, HBA 6, HBD 3, PSA 91.48, QED 0.39
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C)B(O)O)C(C)(C)C)C1CCCC1
InChIKey: HLFQYVHOPPSDOG-KNXALSJPSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of recombinant Plasmodium falciparum SUB1 using Ac-CKITAQDDEESC-OH as fluorogenic substrate pre-incubated for 5 mins followed by substrate addition and measured every 3 mins for 60 mins by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 426.32
Compound (SMILES): [N-]=[N+]=NCCCCCCCCCCC(=O)NCCCCCCCCCCCO[C@@H]1O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]2O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]3O[C@H](COS(=O)(=O)[O-])[C@@H](O[C@H]4O[C@H](COS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]4OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]3OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]2OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H]1OS(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: MWUBXEBPVDSCLZ-QTDSTWCZSA-A
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant human heparanase expressed in Insect cells assessed as fondaparinux cleavage by measuring disaccharide product incubated for 18 to 21 hrs
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 2086.02
Compound (SMILES): Cc1ccc(C2CC(=O)C(=CNCCCN(C)C)C(=O)C2)cc1
InChIKey: HSXQHTOCZLBVLY-LGMDPLHJSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 7770 nM (pChEMBL 5.110000133514404)
Descriptors: MW 314.43, ALogP 2.44, HBA 4, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): Nc1n[nH]c(=O)c2c1c(-c1ccc3c(c1)CCN3C(=O)Cc1cccc(OC(F)(F)F)c1)nn2CC1CC1
InChIKey: CLNCWSMVOOMNTB-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 110.3 nM (pChEMBL 6.960000038146973)
Descriptors: MW 524.5, ALogP 3.81, HBA 7, HBD 2, PSA 119.13, QED 0.4
Compound (SMILES): CC(C)N1C(=O)C(C)(C)Oc2ccc(C(=O)N=C(N)N)cc21
InChIKey: LGNXWNRYNPTSAI-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 (unknown origin)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 304.35, ALogP 1.01, HBA 3, HBD 2, PSA 111.01, QED 0.63
Compound (SMILES): O=C(CN(C(=O)Cc1ccc(C(=O)NO)cc1F)c1ccccc1C(F)(F)F)NC1CCCCC1
InChIKey: PXIJPTJWEUFJKI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal his/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using ZMAL-(Z-Lys(Ac)-AMC as substrate measured for 90 mins by microplate reader analysis
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 495.47, ALogP 3.99, HBA 4, HBD 3, PSA 98.74, QED 0.31
Compound (SMILES): N[C@H]1CCCN(CCS(=O)(=O)Nc2cccc3cc[nH]c23)C1
InChIKey: YPEUFLBBMSSEJG-ZDUSSCGKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 170000 nM (pChEMBL 3.7699999809265137)
Descriptors: MW 322.43, ALogP 1.33, HBA 4, HBD 3, PSA 91.22, QED 0.77
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(N3CCN(Cc4cccc(-n5ccnc5)c4)CC3)cc2)cc1OC
InChIKey: KCNMKSVQHZGNIB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 667.77, ALogP 6.26, HBA 9, HBD 2, PSA 113.85, QED 0.18
Compound (SMILES): O=C(COc1c(Cl)cc(Br)cc1Cl)c1ccc(O)cc1
InChIKey: OPLWBRRZAIMLDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 376.03, ALogP 4.72, HBA 3, HBD 1, PSA 46.53, QED 0.79
Compound (SMILES): C[C@@]1(F)CNC[C@@H](Nc2nccc(-c3cccnc3Oc3cc(F)c(NS(=O)(=O)Cc4ccccc4)c(F)c3F)n2)C1
InChIKey: QMBRTFKFUROCJI-JMQGSBJISA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 602.61, ALogP 5.19, HBA 8, HBD 3, PSA 118.13, QED 0.18
Compound (SMILES): NC(N)=NC(=O)c1cc(Cl)c(N)cc1N
InChIKey: LTFTYCNLRNXYFT-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as reduction in 22Na+ uptake
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 227.66, ALogP -0.08, HBA 3, HBD 4, PSA 133.51, QED 0.3
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1ccc2c(c1)NCCN2)C(=O)NCc1ccccc1
InChIKey: LBPHQNXLYXBJPB-IBGZPJMESA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 456.98, ALogP 2.52, HBA 5, HBD 6, PSA 118.14, QED 0.14
Compound (SMILES): C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc([S+]([O-])CC(O)C(F)(F)F)c(Cl)c1
InChIKey: OJMJQDYGQVBFDL-LNFXLOSESA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.4, ALogP 4.76, HBA 4, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): COc1cccc(CN(C#N)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)c1F
InChIKey: SDJAEDLWIYCILU-QHCPKHFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 490.54, ALogP 4.03, HBA 6, HBD 1, PSA 94.9, QED 0.26
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(-c2ccnc(Nc3cc(C)cc(C)c3)n2)nn1C
InChIKey: QDNZBBCPCDEYQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of recombinant human N-terminal His/GST-tagged SYK (356 to 635 residues) expressed in baculovirus infected Sf21 cells using KKKKKEQE-DEPEGDYFEWLE as substrate preincubated for 30 mins followed by ATP and substrate addition and measured after 60 mins by KinaseGlo assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 421.55, ALogP 3.31, HBA 7, HBD 2, PSA 87.97, QED 0.55
Compound (SMILES): Cl.Clc1ccc(Oc2ccc(N3CCNCC3)cc2)cc1
InChIKey: XKKKSAXMAGZDFK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of human recombinant LTA4H aminopeptidase activity assessed as alanine-p-nitroanilide (Ala-pNA) hydrolysis by LCMS analysis
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 288.78, ALogP 3.54, HBA 3, HBD 1, PSA 24.5, QED 0.93
Compound (SMILES): CN1CCN(C(=O)c2cc(Br)cc([N+](=O)[O-])c2N[C@@H]2CCC[C@@H]2NC(=O)c2cc(=O)[nH]c3ccccc23)CC1
InChIKey: BYIZTMVPLDETRV-YADHBBJMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 597.47, ALogP 3.35, HBA 7, HBD 3, PSA 140.68, QED 0.29
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(-c3cccs3)[nH]c2n1
InChIKey: BWRGNCIORXEUCS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 311.41, ALogP 3.66, HBA 5, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): CC(C)c1ccc(C(O)(c2cccc(N3CCCC3)n2)C2(C)CN(C)C2)cc1
InChIKey: WAMNZIYKJAHEPF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.55, ALogP 3.99, HBA 4, HBD 1, PSA 39.6, QED 0.85
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(C3CCN(Cc4cccc(-n5cncn5)c4)CC3)cc2)cc1OC
InChIKey: WMWJCYVWBUKCSG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 667.77, ALogP 6.72, HBA 9, HBD 2, PSA 123.5, QED 0.17
Compound (SMILES): CC(=O)N1CCC(Nc2cc3c(cn2)CCN(C[C@H](O)[C@@H]2Cc4ccccc4CN2)C3=O)CC1
InChIKey: GKHYUTBVGYQEFQ-ZEQRLZLVSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 481.5 nM (pChEMBL 6.320000171661377)
Descriptors: MW 463.58, ALogP 1.58, HBA 6, HBD 3, PSA 97.8, QED 0.62
Compound (SMILES): C#CCN1C(=O)[C@@H](C)N(C)c2nc(Nc3cc(F)c(O)c(F)c3)ncc21
InChIKey: IIBALDWMKAODIG-SECBINFHSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 194.1 nM (pChEMBL 6.710000038146973)
Descriptors: MW 359.34, ALogP 2.01, HBA 6, HBD 2, PSA 81.59, QED 0.64
Compound (SMILES): CN(C(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@@H](NC(=O)c1cccs1)C(C)(C)C)N(C#N)Cc1cccc(Cl)c1F
InChIKey: JCUWWLFQYPMDMI-WIOPSUGQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 main protease using Boc-Abu-Tle-Leu-Gln-AMC as substrate preincubated for 5 mins followed by enzyme addition and measured after 60 mins by fluorometric assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 618.56, ALogP 5.42, HBA 6, HBD 2, PSA 105.54, QED 0.18
Compound (SMILES): C=CCOC(=O)CC[C@H](NC(=O)[C@H](Cc1nnn[nH]1)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(C)=O)[C@@H](C)CC)[C@@H](C)O)C(N)=O
InChIKey: MUGIAGAYPCCRIK-KAKIVWEBSA-N
Target: Subtilisin-like protease 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O61142
Assay: Inhibition of full length recombinant Plasmodium falciparum SUB1 using Dabsyl-KLVSADNIDIS-EDANS as substrate measured every 2 mins for 1 hr by FRET assay
Measurement: IC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 751.8, ALogP -4.3, HBA 14, HBD 9, PSA 335.75, QED 0.03
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2cccs2)C1=O)c1cc2ccccc2oc1=O
InChIKey: SUDHZNHUHNIFIK-SXGWCWSVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 397.43, ALogP 3.77, HBA 7, HBD 0, PSA 84.66, QED 0.38
Compound (SMILES): COc1cc2c[n+](CCO)c3ccc(F)cc3c2cc1OC.[Br-]
InChIKey: JCJDTRLKTRWCGC-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 302.33, ALogP 2.43, HBA 3, HBD 1, PSA 42.57, QED 0.59
Compound (SMILES): Clc1ccc(Nc2nc3ccccc3c3nc(C4CCCCC4)oc23)cc1Cl
InChIKey: LGMGJSJIZIQEJY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 412.32, ALogP 7.47, HBA 4, HBD 1, PSA 50.95, QED 0.38
Compound (SMILES): Cn1nccc1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(F)cc3F)c2)n1
InChIKey: ZTOMIXYTTCLBDI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 19.88 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.9, ALogP 4.54, HBA 7, HBD 2, PSA 84.73, QED 0.44
Compound (SMILES): CNC(=O)c1cn([C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)C(C)(C)C)nn1
InChIKey: JIFYGNWBOUYLMM-YQIMAOPZSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 575.67, ALogP 1.07, HBA 8, HBD 4, PSA 172.54, QED 0.3
Compound (SMILES): Cc1cc(C)nc(NC(=O)N2CCN(Cc3ccccc3N3CCCC3)CC2)c1
InChIKey: BDDZBESTKWBCGV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at capsaicin-induced human TRPV1 activation
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 393.54, ALogP 3.65, HBA 4, HBD 1, PSA 51.71, QED 0.86
Compound (SMILES): CCn1ncc2ccc(-c3cc(CO[C@@](C)(CC)C(=O)O)nn3Cc3ccccc3Cl)cc21
InChIKey: HOVFXPXLAFAXCW-VWLOTQADSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: MCT4-Mediated Lactate Transport in MDA-MB-231 Breast Cancer Cells: MDA-MB-231 breast cancer cells may be used to measure MCT4 activity in cells with high native levels of MCT4 and low levels of MCT1 and are known to those with skill in the art. MCT4 activity may be assessed by monitoring the intracellular pH change that accompanies lactate/proton symport, using the pH-sensitive fluorescent dye 2′,7′-bis-(carboxyethyl)-5(6)-carboxyfluorescein (BCECF), in a manner similar to that previously reported for MCT1 and MCT4. The following is an exemplary procedure for assaying MCT4 activity of the compounds of Formula (I).
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 466.97, ALogP 5.39, HBA 6, HBD 1, PSA 82.17, QED 0.36
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCNC(=O)OC(C)(C)C)cc3)nc3ccccc3c2[nH]1
InChIKey: QQBRHGKNYGVUET-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 0.1 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 609.86, ALogP 10.15, HBA 5, HBD 3, PSA 91.93, QED 0.09
Compound (SMILES): OCCn1c(Sc2ccc(Cl)cc2)nc2ccccc21
InChIKey: TZMMDGMAUVUAMM-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 304.8, ALogP 3.83, HBA 4, HBD 1, PSA 38.05, QED 0.8
Compound (SMILES): Cc1cc(-c2nc(C#N)cn2Cc2ccccc2)cn(C)c1=O
InChIKey: BTZJKGSRTVAHFX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 30 mins under dark condition by TR-FRET assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 304.35, ALogP 2.48, HBA 5, HBD 0, PSA 63.61, QED 0.75
Compound (SMILES): Cc1nn(C)c(C)c1Nc1ncc(Cl)c(-c2csc(C(=O)NCc3ccc(F)c(Cl)c3)c2)n1
InChIKey: UGCFAMYWGFYDRV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 206.61 nM (pChEMBL 6.679999828338623)
Descriptors: MW 505.41, ALogP 5.67, HBA 7, HBD 2, PSA 84.73, QED 0.35
Compound (SMILES): Cn1ccc(Nc2ncc(Cl)c(-c3csc(C(=O)NCc4ccc(F)c(Cl)c4)c3)n2)n1
InChIKey: SZIOMIQLEXSLIV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) assessed as luminescence in presence of ATP incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 121.27 nM (pChEMBL 6.920000076293945)
Descriptors: MW 477.35, ALogP 5.06, HBA 7, HBD 2, PSA 84.73, QED 0.41
Compound (SMILES): CCOc1cc(C2Oc3c(OCC)cc(CCC(=O)OC)cc3C2C(=O)OC)ccc1OC
InChIKey: NNEVIYNTQNMGOG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain (T86 to S413 residues) expressed in Escherichia coli BL21 (DE3) using [3H]-cAMP/cGMP as substrate incubated for 10 mins by MicroBeta scintillation proximity assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 458.51, ALogP 3.99, HBA 8, HBD 0, PSA 89.52, QED 0.49
Compound (SMILES): C=CC(=O)NNc1ccc(C(F)(F)F)c(Cl)n1
InChIKey: RJIYIXIRHHNIBX-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 913 nM (pChEMBL 6.039999961853027)
Descriptors: MW 265.62, ALogP 2.38, HBA 3, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): C=C(C)c1cccc([C@@H](N)CN(C)S(=O)(=O)c2cc(F)cc(F)c2)c1
InChIKey: UBWQUDPTHTZTJA-SFHVURJKSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: Binding affinity to human Avi/10-his tagged GCase (40 to 536 residues) expressed baculovirus expression system in Sf9 cells in assessed as dissociation constant by isothermal titration calorimetry analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 366.43, ALogP 3.32, HBA 3, HBD 1, PSA 63.4, QED 0.85
Compound (SMILES): COc1cc(Nc2nccc(N3CCCn4nc(C#C[C@@](C)(O)c5nccs5)cc43)n2)cc(OC)c1
InChIKey: MMCBOQZHLAUWCX-RUZDIDTESA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 1.27 nM (pChEMBL 8.899999618530273)
Descriptors: MW 503.59, ALogP 3.69, HBA 11, HBD 2, PSA 110.45, QED 0.38
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cccnc1
InChIKey: ZWRHXHSJSVZKIZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of horse serum BChE using BTC iodide as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by Ellman's method
Measurement: IC50 = 153.9 nM (pChEMBL 6.809999942779541)
Descriptors: MW 335.33, ALogP 1.7, HBA 8, HBD 2, PSA 124.75, QED 0.58
Compound (SMILES): O=C1c2c(O)cc(OP(=O)(Oc3ccccc3)Oc3ccccc3)cc2O[C@H](c2cc(O)c(O)c(O)c2)[C@H]1O
InChIKey: ZYTPLZKDUYQTPE-RRPNLBNLSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 552.43, ALogP 4.83, HBA 11, HBD 5, PSA 172.21, QED 0.16
Compound (SMILES): O=C(CSc1nnc(-c2ccc3ncccc3c2)o1)Nc1ccc(C(F)(F)F)cn1
InChIKey: XOBGZHHNTYVADA-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of influenza A virus H5N1 Neuraminidase H274Y mutant using MUNANA as substrate
Measurement: IC50 = 4350 nM (pChEMBL 5.360000133514404)
Descriptors: MW 431.4, ALogP 4.43, HBA 7, HBD 1, PSA 93.8, QED 0.47
Compound (SMILES): O=c1oc(-c2ccc(O)c(O)c2)nc2sc3ccccc3c12
InChIKey: CGSMPRCBDRXVMJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant HIV-1 reverse transcriptase associated RNase H expressed in Escherichia coli BL21 (DE3) using 5-GTTTTCTTTTCCCCCCTGAC-3 Fluorescein/5CAAAAGAAAAGGGGGGACUG-3-Dabcyl as substrate incubated for 1 hr by multilabel counter plate reader method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 311.32, ALogP 3.48, HBA 6, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): COC(=O)c1c(C)cc(O)c(=O)c(O)c1O
InChIKey: AKXCHVPNZNKJDE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 RNase H polymerase activity
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 226.18, ALogP 0.26, HBA 6, HBD 3, PSA 104.06, QED 0.59
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(N)c(c1)OC/C=C\CCCN2
InChIKey: PFBFUNWWEQQNQB-XQRVVYSFSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) by MCE assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 382.47, ALogP 3.08, HBA 7, HBD 4, PSA 114.19, QED 0.47
Compound (SMILES): CCP(=O)(CC)c1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: LTBDTZANZNKSAI-OAQYLSRUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 563.94, ALogP 6.38, HBA 3, HBD 2, PSA 78.51, QED 0.33
Compound (SMILES): C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)O
InChIKey: FJRVWKKFCXCMIW-DQNYIQSGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential measured after 5 mins by two electrode voltage-clamp electrophysiology method
Measurement: IC50 = 2123 nM (pChEMBL 5.670000076293945)
Descriptors: MW 1690.99
Compound (SMILES): CCC(F)(F)C(=O)C[S@@+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Cl
InChIKey: WYHRZGBTLDYJGW-GLVLYPABSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 531.45, ALogP 5.45, HBA 4, HBD 0, PSA 63.68, QED 0.45
Compound (SMILES): COc1cc([C@H]2CCCNC2)c(OC)cc1Br
InChIKey: ULJHXMHMDJQESG-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Partial agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 300.2, ALogP 2.93, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](NC(=S)Nc3ccc(S(N)(=O)=O)cc3Br)c3ccccc3)C(=O)N2[C@H]1C(=O)O
InChIKey: LVTAGKCYZDYJEY-PDOICOKGSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 (alpha) catalytic activity assessed as inhibition constant by CO2 hydration - stopped-flow kinetic assay
Measurement: Ki = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 642.58, ALogP 1.76, HBA 7, HBD 5, PSA 170.93, QED 0.22
Compound (SMILES): Cc1c(CN2CCC(NCC(O)(Cn3cncn3)c3ccc(Cl)cc3)CC2)cccc1-c1ccccc1
InChIKey: UDDAWNHREWHKRL-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Eu-tagged PD-1(unknown origin) /biotin-tagged PD-L1 (unknown origin) interaction preincubated with PD-L1 for 15 mins followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.09, ALogP 5.05, HBA 6, HBD 2, PSA 66.21, QED 0.33
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2C[C@@H](C)C(c2cc(O)cc4ccccc24)C3)[C@@H](C)C1
InChIKey: QFHHSQNNGXFEMZ-MDHWUODPSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant (unknown origin) by HTRF method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 555.72, ALogP 4.55, HBA 7, HBD 1, PSA 82.03, QED 0.45
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)CSC[C@@H](C(N)=O)NC1=O
InChIKey: OTEYSQVKIKPKFX-ZTNVRCSWSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1778.07
Compound (SMILES): COC(=O)c1cccc(-c2cc3c(cc2OC)c[n+](CCO)c2ccc(F)cc32)c1.[Br-]
InChIKey: IQFOEASWCLJQBA-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 406.43, ALogP 3.87, HBA 4, HBD 1, PSA 59.64, QED 0.31
Compound (SMILES): O=C(NC1CCCCC1)c1nc2ccccc2s1
InChIKey: PYHHQWZVRGKKQG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 260.36, ALogP 3.36, HBA 3, HBD 1, PSA 41.99, QED 0.9
Compound (SMILES): Nc1cc(F)ccc1NC(=O)CCCCCCN1C(=O)C/C(=C\c2ccccc2)C1=O
InChIKey: UZDGNSLKFDQOKZ-NBVRZTHBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 10 mins followed by fluorogenic substrate addition by fluorescence based analysis
Measurement: IC50 = 143.5 nM (pChEMBL 6.840000152587891)
Descriptors: MW 423.49, ALogP 4.14, HBA 4, HBD 2, PSA 92.5, QED 0.27
Compound (SMILES): CN(C)CCNC=C1C(=O)CC(c2cccc(Br)c2)CC1=O
InChIKey: NJNCOJYFKQBKBX-PTNGSMBKSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Inhibition of N-terminal GST-tagged LC3B (unknown origin) measured for 18 hrs by fluorescence polarization assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 365.27, ALogP 2.5, HBA 4, HBD 1, PSA 49.41, QED 0.49
Compound (SMILES): Cc1nc2c(-c3ccc4nn(Cc5cn[nH]c5)cc4c3Cl)c[nH]c2cc1CN1CCNCC1
InChIKey: BQVYWLIGMKFZMH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant C-terminal truncated human SHP2 (1 to 530 residues) using 6,8-difluoro-4-methylumbelliferyl phosphate as substrate and H2N-LN(pY)IDLDLV-(PEG)8-LST(pY)ASINFQK-amide as activating peptide preincubated for 30 mins followed by substrate addition and measured over 30 mins by fluorescence based analysis
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 460.97, ALogP 3.72, HBA 6, HBD 3, PSA 90.45, QED 0.37
Compound (SMILES): CC(C)(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)n1cc(C(N)=O)nn1
InChIKey: YDQCNPGWFYTEAH-CJTFWIGWSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 561.64, ALogP 0.81, HBA 8, HBD 4, PSA 186.53, QED 0.3
Compound (SMILES): COc1ccc(Cc2nc3ccccc3n2CCCOc2cccnc2)cc1
InChIKey: GJRHSLDBBPAJRL-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 373.46, ALogP 4.5, HBA 5, HBD 0, PSA 49.17, QED 0.43
Compound (SMILES): O=c1c(O)c(-c2cc(O)c(O)c(O)c2)oc2cc(OCC3CCCC3)cc(O)c12
InChIKey: DVHDLRUJXOVRRY-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 400.38, ALogP 3.56, HBA 8, HBD 5, PSA 140.59, QED 0.42
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1cccc(C(F)(F)F)c1
InChIKey: NGIZAGYFMFTMEX-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 87330 nM (pChEMBL 4.059999942779541)
Descriptors: MW 435.45, ALogP 5.67, HBA 2, HBD 3, PSA 56.92, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)NCCOC(=O)[C@@H]1CS[C@H]2CS[C@H](CS)N21
InChIKey: IJNFRRKBNWOGDI-AXFHLTTASA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of his6-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incubated for 16 hrs
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 380.56, ALogP 1.8, HBA 8, HBD 2, PSA 67.87, QED 0.43