lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(-c2ccc(Oc3ccc(Br)cc3)cc2)cs1
InChIKey: LYFVJMANAGXNHS-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of human recombinant LTA4H aminopeptidase activity assessed as alanine-p-nitroanilide (Ala-pNA) hydrolysis by LCMS analysis
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 347.24, ALogP 4.95, HBA 4, HBD 1, PSA 48.14, QED 0.73
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cn1)c1ccc2c(c1)OCCCO2
InChIKey: ZLNOUYUREZQGOZ-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 338.29, ALogP 3.51, HBA 4, HBD 1, PSA 60.45, QED 0.91
Compound (SMILES): CC(C)c1nn(CC(=O)Nc2cccnc2)c(=O)c2cc3sc(F)cc3n12
InChIKey: XBZPXGYUZJIBRT-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 385.42, ALogP 3.01, HBA 7, HBD 1, PSA 81.29, QED 0.59
Compound (SMILES): O=C(c1ccc(Sc2ccccc2)c(O)c1)N1CCC(Cc2cccc(Sc3cc(C(F)(F)F)ccn3)c2)CC1
InChIKey: AVPKHOBCWBIKJM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 580.7, ALogP 8.2, HBA 5, HBD 1, PSA 53.43, QED 0.24
Compound (SMILES): COc1cc2cc3[n+](cc2cc1OC)CCCNc1cc2c(cc1-3)OCO2.[Cl-]
InChIKey: KHTGEBDOVNANHF-SOIZLHRFSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 HAT (unknown origin) using 3H-acetyl-CoA as substrate assessed as H3 peptide acetylation preincubated with compound for 15 mins followed by substrate addition and measured after 30 mins by microbeta scintillation counter analysis
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 365.41, ALogP 3.36, HBA 5, HBD 1, PSA 52.83, QED 0.71
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)cn2)C1=O
InChIKey: SETSZCZBYNKWKN-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 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 271.2, ALogP 1.74, HBA 4, HBD 1, PSA 62.3, QED 0.83
Compound (SMILES): Clc1ccc(CN2CCC(Nc3c(-c4cc[nH]c4)cnc4[nH]ccc34)CC2)cc1
InChIKey: HIVNTSBODORYCD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 1061 nM (pChEMBL 5.96999979019165)
Descriptors: MW 405.93, ALogP 5.29, HBA 3, HBD 3, PSA 59.74, QED 0.42
Compound (SMILES): CC(C)(C(=O)O)c1ccc(CCCN2CCC(=C3c4ccc(Cl)cc4CCc4cccnc43)CC2)nc1
InChIKey: MRMDJAYBKVMEDR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human muscarinic M3 receptor expressed in PathHunter U2OS CHRM3 beta-arrestin cells preincubated for 30 mins followed by agonist addition at 6 times EC80 and measured after 90 to 180 mins by PathHunter assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.09, ALogP 6.12, HBA 4, HBD 1, PSA 66.32, QED 0.43
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CNC3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: LCXGTBTWPLARED-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 583.72, ALogP 3.75, HBA 9, HBD 3, PSA 122.94, QED 0.24
Compound (SMILES): O=C(NCCC(F)(F)F)C1CN(c2ccc(Cl)c(Cl)c2)CCN1C(=O)c1cc(=O)[nH]c2ccccc12
InChIKey: QFILEVBXLNLABP-UHFFFAOYSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 541.36, ALogP 4.23, HBA 4, HBD 2, PSA 85.51, QED 0.51
Compound (SMILES): O=c1ccc2c(N3CC(CCP(=O)(O)O)C3)ncnc2[nH]1
InChIKey: QCCRETOBCGVSAW-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human recombinant ENPP1 expressed in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs in presence of ATP by luminescence based AMP-glo assay
Measurement: IC50 = 6.19 nM (pChEMBL 8.210000038146973)
Descriptors: MW 310.25, ALogP 0.32, HBA 5, HBD 3, PSA 119.41, QED 0.7
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(Cc2cc(=O)oc3cc(OCc4ccc(S(N)(=O)=O)cc4)ccc23)CC1
InChIKey: VTPQQZWWGNKRJE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as inhibition constant incubated for 45 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 67809 nM (pChEMBL 4.170000076293945)
Descriptors: MW 529.62, ALogP 3.07, HBA 8, HBD 1, PSA 132.38, QED 0.48
Compound (SMILES): CCCC(=O)NCCCCc1cc(O)cc(=O)[nH]1
InChIKey: AAJSIELYKVIQBJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 252.31, ALogP 1.32, HBA 3, HBD 3, PSA 82.19, QED 0.64
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(NC(=O)N[C@H]4C[C@H](CO)[C@H](O)C4)CC[C@]3(C)CC[C@]12C
InChIKey: MULYAWJJQXTEFO-DUJVMUBWSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 578.79, ALogP 5.8, HBA 5, HBD 5, PSA 118.89, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)NNCC3CCC3)cc2)CC1
InChIKey: ZHRJIKCILCMAHO-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 21.07 nM (pChEMBL 7.679999828338623)
Descriptors: MW 302.42, ALogP 1.47, HBA 4, HBD 2, PSA 47.61, QED 0.81
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCCc1cn(CCCCc2ccc(OC[C@@H](O)CNC(C)C)cc2)nn1
InChIKey: NPRMKSXBLKNJPG-CONSDPRKSA-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 = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 579.79, ALogP 3.73, HBA 9, HBD 4, PSA 113.69, QED 0.11
Compound (SMILES): CN1CCC(c2cc3cc(-c4csc(C(=O)NCC(F)(F)F)c4)cnc3[nH]2)CC1
InChIKey: NYLZJZIGQKGNOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 422.48, ALogP 4.39, HBA 4, HBD 2, PSA 61.02, QED 0.66
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIKey: AWLZJKYMAYUHJU-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 305.64, ALogP 2.4, HBA 4, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): COC(=O)N/N=C/c1coc2cc(OC)ccc2c1=O
InChIKey: BKWKWSHLVUXNEE-MKMNVTDBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 276.25, ALogP 1.49, HBA 6, HBD 1, PSA 90.13, QED 0.68
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)N1CCCC1)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: IWAZOFDUWRIPSP-LAABLSLUSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 = 736 nM (pChEMBL 6.130000114440918)
Descriptors: MW 361.44, ALogP 2.97, HBA 5, HBD 0, PSA 68.37, QED 0.33
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@](C)(c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: ZXAULHSQBVFYSK-LLKMYNTFSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 760.93, ALogP 5.54, HBA 7, HBD 4, PSA 144.09, QED 0.21
Compound (SMILES): O=C1Nc2cccc(OC3CCN(C(=O)c4ccccc4)CC3)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: PHDANEKGGBHYPP-QNGOZBTKSA-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 464.53, ALogP 4.74, HBA 4, HBD 2, PSA 87.32, QED 0.43
Compound (SMILES): C[C@H](CCC(=O)N1CCc2nc(NCCc3ccccc3Cl)ncc2C1)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OQGQZOYGGSJAHI-DWYOWBJJSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX in using LPC as substrate by fluorescence based microplate reader assay
Measurement: IC50 = 102.42 nM (pChEMBL 6.989999771118164)
Descriptors: MW 663.35, ALogP 7.08, HBA 6, HBD 3, PSA 98.58, QED 0.28
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(NC(=O)CCCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: POVGYCDNSJRTOJ-SFHVURJKSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 641.65, ALogP 1.92, HBA 11, HBD 5, PSA 194.77, QED 0.1
Compound (SMILES): O=c1[nH]cc(-c2cc(-c3cc(Cl)cc(COc4ccccc4F)c3)c(=O)n(-c3cccnc3)c2)c(=O)[nH]1
InChIKey: MPHIPHNISPPXRX-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 516.92, ALogP 4.31, HBA 6, HBD 2, PSA 109.84, QED 0.35
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NC3CN(C(=O)N4CCN(C)CC4)C3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: FKJMSMIEMANZKC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 709.88, ALogP 3.83, HBA 10, HBD 2, PSA 137.7, QED 0.24
Compound (SMILES): CCOC(=O)CCN1CCc2nc(OCc3cccc(-c4ccccc4F)c3Cl)ccc2C1
InChIKey: GZAZZEWGLOEZOT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 241.4 nM (pChEMBL 6.619999885559082)
Descriptors: MW 468.96, ALogP 5.43, HBA 5, HBD 0, PSA 51.66, QED 0.41
Compound (SMILES): O=C(Cn1c(=S)n(-c2ccccc2)c(=O)c2ccccc21)Nc1cccc2ccccc12
InChIKey: CKRYXIPHARJMRT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 437.52, ALogP 5.31, HBA 5, HBD 1, PSA 56.03, QED 0.39
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(NCC(=O)O)c2)cc1
InChIKey: URFAKYZLKBBOET-UHFFFAOYSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 517.63, ALogP 2.57, HBA 6, HBD 3, PSA 146.87, QED 0.35
Compound (SMILES): CN1CC(C(O)(c2ccccc2)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: WJCQYKWLGJBLJS-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 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 337.34, ALogP 3.38, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): Brc1ccc(Br)c(CSc2nnc(-c3cnccn3)o2)c1
InChIKey: RBHGXVWTSBIFFG-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92508
Assay: Agonist activity at human PIEZO1 overexpressing HEK293-A cells co-expressing mCherry-piezo1 assessed as induction of calcium influx by fluo-3 based real-time flow cytometric analysis
Measurement: EC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 428.11, ALogP 4.34, HBA 6, HBD 0, PSA 64.7, QED 0.58
Compound (SMILES): Cl.Cl.NCCCCn1c2ccccc2c2c3cn[nH]c3c3c4ccccc4[nH]c3c21
InChIKey: LSFCGWYOWBZJAA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM-3 (unknown origin)
Measurement: IC50 = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 367.46, ALogP 5.04, HBA 3, HBD 3, PSA 75.42, QED 0.38
Compound (SMILES): CC1(c2ccccc2)CC2(C1)NC(=O)N(c1cncc3ccccc13)C2=O
InChIKey: OTGCKDLPVNKYIH-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 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 357.41, ALogP 3.78, HBA 3, HBD 1, PSA 62.3, QED 0.71
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)N4CCC[C@H](C(=O)NCCC(=O)NO)C4)cc1)(C3)C2
InChIKey: IGUVOLCZXDVTOP-DWPYIVPZSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 539.68, ALogP 3.42, HBA 5, HBD 5, PSA 139.87, QED 0.27
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])c2c(N)nc(N)nc2N)cc1OC
InChIKey: GGZXPRGUAFKRJB-UHFFFAOYSA-N
Target: Pteridine reductase 1 (SINGLE PROTEIN), Leishmania major
UniProt: Q01782
Assay: Inhibition of N-terminal his 6 tagged recombinant Leishmania major PTR1 expressed in Escherichia coli BL21 (DE3) cells preincubated for 10 mins followed by NADPH addition and measured after 10 to 50 mins by multilabel plate reader method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 334.34, ALogP 0.65, HBA 9, HBD 3, PSA 165.44, QED 0.51
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(N4CCOCC4)ccc3c2O)cn1
InChIKey: IWXVBKZPTGZPOA-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 390.4, ALogP 1.37, HBA 8, HBD 2, PSA 124.26, QED 0.68
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@H](CO)C(C)C)n(C)n3)n2)c1
InChIKey: RNCXFXFWRDSWIB-LJQANCHMSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 408.51, ALogP 2.98, HBA 7, HBD 3, PSA 104.96, QED 0.56
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)OCOC(C)=O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: QTTZOVBNDFLZDO-JFCPLWNOSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 823.03, ALogP 3.36, HBA 14, HBD 6, PSA 210.9, QED 0.09
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@H](C=O)CC(=O)O)c1-c1ccccc1
InChIKey: DUKWIKJCKVNLHC-AWEZNQCLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Caspase-1 (unknown origin)
Measurement: IC50 = 34400 nM (pChEMBL 4.460000038146973)
Descriptors: MW 347.39, ALogP 1.98, HBA 4, HBD 2, PSA 100.54, QED 0.75
Compound (SMILES): CN(C)CC(=O)NC1Cc2cc(Cl)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: PQHLPSASLXOQMS-WQUIYQLNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 495.03, ALogP 3.57, HBA 7, HBD 1, PSA 85.17, QED 0.56
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)CCN(CCC2CC2)CC3)S(=O)(=O)N1
InChIKey: SVSREFKZVNSANX-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 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 383.45, ALogP 0.91, HBA 5, HBD 2, PSA 89.95, QED 0.81
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: SVUNSTAZIBRMHP-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 466.39
Compound (SMILES): CCOC(=O)C(=O)c1cn(CCCCCNc2ccc(/C(=C(/C)c3cccc(Br)c3)c3ccccc3)cc2)c2ccccc12
InChIKey: CMITZYRBCAIKBU-RLANJUCJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 649.63, ALogP 9.41, HBA 5, HBD 1, PSA 60.33, QED 0.05
Compound (SMILES): N#Cc1ccc(OCCn2cnc3c(N)ncnc32)cn1
InChIKey: BZWSHAQVPTYVSN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 281.28, ALogP 0.75, HBA 8, HBD 1, PSA 115.53, QED 0.75
Compound (SMILES): COc1ccccc1C1OCCN([C@H]2CCC[C@H](C(=O)O)C2)C(=O)CC(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
InChIKey: CJHFRTFWDPUFCC-YJMVJEHNSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 571.11, ALogP 5.71, HBA 5, HBD 1, PSA 96.38, QED 0.46
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCC(=O)NO)cc1)(C3)C2
InChIKey: BJRVTERXNKEOEP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 456.59, ALogP 3.96, HBA 4, HBD 5, PSA 119.56, QED 0.23
Compound (SMILES): Cc1c(Nc2c(F)ccc(NS(=O)(=O)CC(C)C)c2Cl)ccc2ncn(C)c(=O)c12
InChIKey: NUWHVUBQNZNCKI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: BRAF V600E and V600K Enzyme Assay: A competitive displacement assay was configured for B-Raf that monitors the amount of a fluorescently-tagged tracer bound to B-Raf via TR-FRET from an anti-tag Eu-labeled antibody also bound to B-Raf. For full-length FLAG-tagged B-Raf(V600E), the assay mixtures consisted of 25 mM K+HEPES, pH 7.4, 10 mM MgCl2, 0.01% Triton X-100, 1 mM DTT, 2% DMSO (from compound), 50 nM Tracer 1710 (ThermoFisher, PR9176A), 0.5 nM Eu anti-FLAG (M2)-cryptate Ab (Cisbio, 61FG2KLB) and 5 nM full-length, N-terminally FLAG-tagged B-Raf(V600E) (Origene Technologies, TP700031. When B-Raf(V600K) was assayed, the following substitutions were made: 15 nM Tracer 178 (ThermoFisher, PV5593), 2 nM Eu-anti-GST Ab (ThermoFisher, PV5595) and 5 nM N-terminally GST-tagged B-Raf(V600K) (331-end, SignalChem, B08-12DG). Compounds were typically diluted in DMSO across an 11-point dosing range created using a 3-fold serial dilution protocol at a top dose of 10 μM. The assay was run in 384-well, polystyrene, low-volume, non-treated, white microtiter plates (Costar 4512) in a final volume of 12 μL. Low control wells included 1 μM of a potent B-Raf inhibitor as a control.
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 452.94, ALogP 4.18, HBA 6, HBD 2, PSA 93.09, QED 0.58
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ncc[nH]2)n1)C(=O)NCc1ccccc1
InChIKey: SXPYPXNLXOZOHG-QFIPXVFZSA-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 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 557.06, ALogP 4.11, HBA 5, HBD 6, PSA 151.44, QED 0.06
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(Cc3nc4c(C(N)=O)cccc4[nH]3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: GZLBPRGXPSOUJK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin) in PRC2 complex assessed as dissociation constant
Measurement: Kd = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 590.68, ALogP 4.81, HBA 5, HBD 5, PSA 162.83, QED 0.17
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H]1CCC(=O)OB1O)[C@@H](C)O)C1CCCC1
InChIKey: RSVJHMVDNAERMF-RBKFWEOPSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20s proteasome beta5 subunit mediated chymotrypsin-like activity using LLVY-R110 as substrate measured every three mins for 1 hr by fluorescence based SpectraMax M5e plate reader
Measurement: IC50 = 35640 nM (pChEMBL 4.449999809265137)
Descriptors: MW 454.29
Compound (SMILES): COc1cc(F)c(F)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: VCNGGGCJESULSF-LOMVZZFCSA-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 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 530.47, ALogP 3.83, HBA 5, HBD 2, PSA 101.57, QED 0.44
Compound (SMILES): COc1ccc(-c2cc3[nH]nc(C4CC4)c3c(-c3ccc(OC(F)F)cc3)n2)cc1
InChIKey: YDTYNBYRIJBXFT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 407.42, ALogP 5.78, HBA 4, HBD 1, PSA 60.03, QED 0.44
Compound (SMILES): CCCCCCNC(=O)/C=C/c1ccc(Nc2nc3ccccc3c3[nH]c(C(CCC)CCC)nc23)cc1
InChIKey: IKPQRXHRXPMFJD-DYTRJAOYSA-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 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 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 511.71, ALogP 8.25, HBA 4, HBD 3, PSA 82.7, QED 0.12
Compound (SMILES): CCCCC#Cc1nc2c(NCc3cccc(I)c3)nc(-c3cccs3)nc2[nH]1
InChIKey: IZFMAMDDRPYNBC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 513.41, ALogP 5.84, HBA 5, HBD 2, PSA 66.49, QED 0.19
Compound (SMILES): C[C@H]1CC(c2ccccc2)=NN(CC(=O)Nc2ccc(Br)cc2)C1=O
InChIKey: NYHIXPIBUNDOQS-ZDUSSCGKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HL-60 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 400.28, ALogP 3.66, HBA 3, HBD 1, PSA 61.77, QED 0.85
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(-c3ccco3)[nH]c2n1
InChIKey: DXQRFQMWRINTPJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 295.35, ALogP 3.2, HBA 5, HBD 2, PSA 79.63, QED 0.57
Compound (SMILES): O=C(O)[C@@H](CO)NCc1cc(Cl)c(OCc2cccc(-c3cccc(OCCCN4CCC(O)CC4)c3)c2F)cc1OCc1ccc2nonc2c1
InChIKey: CVHGLSHXHMFDJX-UUWRZZSWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of human PD-1 expressed in Jurkat T cells co-transfected with NFAT/human PD-L1 expressed in CHO-K1 cells co-expressing aAPC preincubated with CHO-K1 cells followed by Jurkat cell addition and measured after 6 hrs by automated microplate spectrophotometer analysis
Measurement: EC50 = 152.8 nM (pChEMBL 6.820000171661377)
Descriptors: MW 735.21, ALogP 5.6, HBA 11, HBD 4, PSA 159.64, QED 0.09
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)cs1
InChIKey: RRHLWMJXNYZWSX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells preincubated for 20 mins in presence of ATP followed by 33P-ATP addition and measured after 2 hrs by radiometric hotspot kinase assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.54, ALogP 4.16, HBA 5, HBD 2, PSA 70.25, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=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](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: IPZRBBHLFWEYAG-MAFKNJPWSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 3220.39
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: VBTTWYWMPMZJMW-HWLUPWGYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 1138.35
Compound (SMILES): CC(=O)N1C[C@H](NC(=O)c2c[nH]nn2)C[C@H]1C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(=O)O
InChIKey: GNYXSLHTVYZMNN-MSLDTUSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to human recombinant PSMA assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 784.81, ALogP 2.23, HBA 12, HBD 8, PSA 257.43, QED 0.06
Compound (SMILES): COc1cc(F)c(-c2c(NC(=O)c3ccc(OC(F)F)cc3)c(=O)n(-c3ccccc3)n2C)c(F)c1
InChIKey: HNZJRXLKUVPBIA-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 transfected in CHO cells by cAMP assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 501.44, ALogP 4.98, HBA 6, HBD 1, PSA 74.49, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(CCc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
InChIKey: VVPLASNFMWLWPX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 560.69, ALogP 3.53, HBA 6, HBD 2, PSA 144.07, QED 0.37
Compound (SMILES): CN(c1ccc(F)cc1)c1cc(Cl)nc(OCCC(=O)O)n1
InChIKey: NFNHWRODINRFIM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Partial agonist activity at recombinant human RXR beta LBD (298 to 533 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 325.73, ALogP 2.89, HBA 5, HBD 1, PSA 75.55, QED 0.82
Compound (SMILES): CC(C)Oc1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CCOCC5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: MEGYMYFGAZFZKU-RWYGWLOXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 878.06, ALogP 8.59, HBA 12, HBD 3, PSA 181.26, QED 0.07
Compound (SMILES): CC(C)c1cc(-c2cncn2-c2ccccc2)c(O)cc1O
InChIKey: XGURIMDAOVIPCF-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Binding affinity to human N-terminal his tagged Hsp90beta (1 to 239 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 294.35, ALogP 4.07, HBA 4, HBD 2, PSA 58.28, QED 0.77
Compound (SMILES): O=C1NCCOCCNc2nc(c3ccccc3n2)Nc2cc1[nH]n2
InChIKey: QLCDRNQWAOWURL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: Binding affinity to N-terminal full length human MST2 expressed in intact HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 339.36, ALogP 1.27, HBA 7, HBD 4, PSA 116.85, QED 0.49
Compound (SMILES): COc1cc(C)c2nc(-c3cc(C)cc4nc(OC(F)F)cnc34)sc2c1
InChIKey: WKXRHZYCUOGYAO-UHFFFAOYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 387.41, ALogP 5.13, HBA 6, HBD 0, PSA 57.13, QED 0.49
Compound (SMILES): O=C(CNS(=O)(=O)c1ccc(Cl)cc1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: XVBRHQNMERSDLJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 432.89, ALogP 1.91, HBA 6, HBD 2, PSA 110.16, QED 0.64
Compound (SMILES): CCCCC#Cc1nc(N)c2nc(-c3cccs3)[nH]c2n1
InChIKey: PLYPUFOPXDLKMR-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 297.39, ALogP 3.21, HBA 5, HBD 2, PSA 80.48, QED 0.57
Compound (SMILES): CC(C)NC[C@H](O)COc1ccc(CCCCN=[N+]=[N-])cc1
InChIKey: HFBVAWBEJRFWHG-HNNXBMFYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation analysis
Measurement: Ki = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 306.41, ALogP 3.06, HBA 4, HBD 2, PSA 90.25, QED 0.28
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1)C(=O)NCc1ccccc1
InChIKey: PJHFHEHDIDEJBH-SANMLTNESA-N
Target: Protein-arginine deiminase type-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM07
Assay: Inhibition of PAD4 (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 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 567.09, ALogP 5.38, HBA 4, HBD 5, PSA 122.76, QED 0.06
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCCc1cn(CCCCc2ccc(OC)cc2)nn1
InChIKey: ZTACOYRSTJHHES-SANMLTNESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-DHA from beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by liquid scintillation analysis
Measurement: Ki = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 478.64, ALogP 4, HBA 7, HBD 2, PSA 81.43, QED 0.23
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2Cc2ccccc2)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: ICGBSYRTDZRTKZ-RKAQUQNXSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132C mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 129.54 nM (pChEMBL 6.889999866485596)
Descriptors: MW 596.69, ALogP 6.93, HBA 7, HBD 2, PSA 109.34, QED 0.17
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1-c1ncn(C)c1-c1ccc2c(c1)OCC(=O)N2
InChIKey: IRSPYYYZACJWSE-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: Binding affinity to human C-terminal his tagged NSD2 PWWP1 domain (208 to 358 residues) expressed in Escherichia coli Bl21 (DE3) gold cells assessed as dissociation constant measured upto 180 secs by SPR analysis
Measurement: Kd = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.49, ALogP 4.65, HBA 5, HBD 2, PSA 85.25, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)Nc1ccc(Br)cc1F)C(=O)O
InChIKey: WVLHIJZNLYUXDZ-CPCISQLKSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FLIPR: HEK-Gα16 cells stably expressing the human FPR2 receptor was utilized. Cells were plated into 384-well poly-D-lysine coated plates at a density of 18,000 cells per well one day prior to use. The growth media was DMEM medium supplemented with 10% fetal bovine serum (FBS), 1% antibiotic-antimycotic, 50 μg/ml hygromycin, and 400 μg/ml geneticin. On the day of the experiment, the cells were washed twice with Hank's Balanced Salt Solution supplemented with 20 mM HEPES (HBSS/hepes buffer). The cells were then dye loaded with 2 μM Fluo-4 diluted in the HBSS/Hepes buffer and incubated at 37° C. for 40 minutes. Extracellular dye was removed by washing the cell plates four times prior to placing the plates in the FLIPR (Fluorometric Imaging Plate Reader, Molecular Devices). Ligands were diluted in HBSS/Hepes buffer and prepared in 384-well microplates. Data for Ca+2 responses were obtained in relative fluorescence units.
Measurement: EC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 347.18, ALogP 3.21, HBA 2, HBD 3, PSA 78.43, QED 0.77
Compound (SMILES): CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-n4cnc(C5CC5)c4)cc3C2=O)n1
InChIKey: YRDYYBPBINZIEC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: In Vitro Enzyme Activity: Reagents:Base Reaction Buffer: 20 mM Hepes (pH 7.5), 10 mM MgCl2, 1 mM EGTA, 0.02% Brij35, 0.02 mg/ml BSA, 0.1 mM Na3VO4, 2 mM DTT, 1% DMSOCompound Treatment:The test compound was formulated into a 10 mM stock solution in DMSO, which was diluted into 10 concentrations in 3-fold degression, and placed in a 384-well plate (Cyclic Olefin Copolymer LDV Echo®).Kinase Name: ASK1/MAP3K5 (Invitrogen, Carlsbad, Calif.)Type: Recombinant Human Full Length Protein, GST-taggedFinal concentration of the enzyme: 20 nMSubstrate: Myelin basic protein, MBP (Active Motif, Carlsbad, Calif.)Final concentration of the substrate: 20 μMExperimental Operations:1. The substrate was dissolved in a freshly prepared base reaction buffer.2. A desired coenzyme was added to the above substrate solution.3. The kinase was added to the substrate solution and mixed slowly.4. The solution of the test compound in DMSO was added to the kinase reaction solution and incubated at room temperature for 20 minutes.5. 33P-ATP (specific activity of 10 μCi/μl) was added to the reaction solution to initiate the reaction.6. Incubated at room temperature for 2 hours.7. A small portion of the reactants was placed onto a P-81 ion exchange filter paper.8. The filter paper was washed three times with 0.75% phosphate buffer to wash off the unbound phosphate, and then the filter paper was dried.9. The radioactivity remaining on the filter paper was determined.10. Kinase activity data was expressed as the ratio of the kinase activity remaining in the test sample to the kinase activity in the vehicle (DMSO).
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 425.5, ALogP 4.14, HBA 7, HBD 0, PSA 81.73, QED 0.48
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O/N=C/c2ccccc2F)c(Cl)cc1Cl
InChIKey: PTSSRCLUKIZJHM-FBCYGCLPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 91.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 391.21, ALogP 2.97, HBA 5, HBD 1, PSA 98.82, QED 0.49
Compound (SMILES): C#CCCCCCCCC[C@@H]1C(=O)O[C@H]1CCc1ccc(OC)c(OC)c1
InChIKey: BBNSKPZTKKCLDP-PMACEKPBSA-N
Target: Acyl-protein thioesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95372
Assay: Inhibition of APT2 (unknown origin)
Measurement: IC50 = 23.72 nM (pChEMBL 7.619999885559082)
Descriptors: MW 372.51, ALogP 4.93, HBA 4, HBD 0, PSA 44.76, QED 0.28
Compound (SMILES): CC(C)n1cc(Nc2nccc(N3CCCn4nc(C#CC(C)(O)c5nccs5)cc43)n2)cn1
InChIKey: OZTPSXLBVICTLN-UHFFFAOYSA-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 assay
Measurement: IC50 = 9.17 nM (pChEMBL 8.039999961853027)
Descriptors: MW 475.58, ALogP 3.45, HBA 11, HBD 2, PSA 109.81, QED 0.42
Compound (SMILES): COc1ccc(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1Br
InChIKey: ADPYHOYMLSCAFL-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine IAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 447.35, ALogP 4.06, HBA 4, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=C(NC1(C(=O)NCCc2c[nH]c3ccccc23)CCCCC1)Oc1ccccc1
InChIKey: UNTHAWAWWJUWIE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH by fluorescence-based cayman assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 405.5, ALogP 4.32, HBA 3, HBD 3, PSA 83.22, QED 0.57
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1OCC(=O)N[C@H]1CC[C@H](O)CC1
InChIKey: MXGPXXVAAQBLBE-YHBQERECSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 534.65, ALogP 4.49, HBA 7, HBD 3, PSA 110.02, QED 0.39
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(=O)N2CCn3ncc(C#N)c3C2)c2nc(C)c(C)nc21
InChIKey: FKTQPLCIPAQCTH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human recombinant Wee1 preincubated with compound for for 15 mins followed by ATP addition and measured after 60 mins by ADP Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.51, ALogP 2.67, HBA 9, HBD 2, PSA 138.88, QED 0.47
Compound (SMILES): N=C(N)NCCCn1cccc1C(=O)c1ccccc1Cl
InChIKey: DQKLJMOCCRWNIA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in HEK293 cell membrane assessed as inhibition constant incubated for 90 mins by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.78, ALogP 2.25, HBA 3, HBD 3, PSA 83.9, QED 0.33
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5CC6COCC6C5)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: VCKPNSBILGYSGE-RLQUIEGJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 888.1, ALogP 9.18, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): COc1cc(Br)c(C2NS(=O)(=O)c3cccc4c(N(C)C)ccc2c34)cc1O
InChIKey: VNZHBHDYJMJRBP-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Bos taurus
UniProt: P19111
Assay: Inhibition of bovine IAP using CDP-star as substrate preincubated with enzyme for 3 to 5 mins followed by substrate addition and measured after 15 mins by luminescence based analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 463.35, ALogP 3.76, HBA 5, HBD 2, PSA 78.87, QED 0.62
Compound (SMILES): Cc1ccc(-c2nnn(CCCCCCNC(=O)CN)n2)cc1
InChIKey: FHXCONPEHXKZRI-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate measured after 30 mins by UV-HPLC analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 316.41, ALogP 1.28, HBA 6, HBD 2, PSA 98.72, QED 0.68