lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1
InChIKey: JQMLZEVORNHDCK-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of human BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 302.33, ALogP 4.41, HBA 3, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): O=c1nc2n(c3cccc(O)c13)-c1cc(C3CCNCC3)ccc1C21CCCCC1
InChIKey: QQESYCXGSDZGGG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant human GST-tagged SMARCA2 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 4522 nM (pChEMBL 5.340000152587891)
Descriptors: MW 401.51, ALogP 4.12, HBA 5, HBD 2, PSA 67.15, QED 0.64
Compound (SMILES): CCc1ccc2c(c1)CCC(C(C)C)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: KHWZXIMVWGICSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 487.66, ALogP 4.71, HBA 5, HBD 1, PSA 76.07, QED 0.58
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-c2cnn(C)c2)cc1)c1ccccc1C
InChIKey: MMSZYPLRBQHKTI-XGHHGREMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 64.7 nM (pChEMBL 7.190000057220459)
Descriptors: MW 448.57, ALogP 6.86, HBA 3, HBD 1, PSA 55.12, QED 0.25
Compound (SMILES): COc1cc(C)nc(NCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)c1
InChIKey: SHVVOVQYXRSNIS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 using DiFMUP as substrate
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 396.4, ALogP 1.04, HBA 7, HBD 3, PSA 120.86, QED 0.69
Compound (SMILES): CC(C)Cc1cnc(Nc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)nc1O
InChIKey: XALYIBBGFOUGHV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Binding affinity to PTPN2 (unknown origin) assessed as inhibition constant
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 411.42, ALogP 1.15, HBA 8, HBD 4, PSA 144.75, QED 0.57
Compound (SMILES): CCOCn1c(SC)nc(C(C)C)c1CC1CCCCC1
InChIKey: BCUUWUFUGYHJBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.51, ALogP 4.85, HBA 4, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(NC(=O)OC(C)(C)C)CC4)ccc3OC)nc2N1C1CCCC1
InChIKey: RMRKBQFQBLSXTK-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 579.75, ALogP 5.23, HBA 9, HBD 2, PSA 112.16, QED 0.46
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCC(F)(F)F)c1=O
InChIKey: XSTIGCZNHKBWRL-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 360.24, ALogP 0.51, HBA 6, HBD 3, PSA 117.86, QED 0.72
Compound (SMILES): Cc1ccc2nc(Cl)c(C3CC(c4ccccc4)=NN3C(=O)CCC(=O)O)cc2c1
InChIKey: XGVUBLMIZBPBLT-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 105.7 nM (pChEMBL 6.980000019073486)
Descriptors: MW 421.88, ALogP 4.74, HBA 4, HBD 1, PSA 82.86, QED 0.6
Compound (SMILES): COc1cc(-c2ccc(C#N)cc2)ccc1/C(=N\N)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: FVVLECLEZIICGL-INKHBPHZSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 445.49, ALogP 4.35, HBA 8, HBD 2, PSA 133, QED 0.26
Compound (SMILES): Cn1cc(-c2nc(N3CCOCC3)c3sc(CN4CCN(CC5CC5)CC4)cc3n2)c2cc[nH]c2c1=O
InChIKey: LNUFMRLUHIBFIQ-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta/p85alpha (unknown origin) incubated for 2 hrs in presence of ATP by ADP-kinaseGlo reagent based assay
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 519.68, ALogP 2.9, HBA 9, HBD 1, PSA 82.52, QED 0.42
Compound (SMILES): O=C(NC1CCCCC1)[C@@H](c1ccccc1)N(C[C@H]1CCCO1)C(=O)Cn1cncc1-c1ccccc1
InChIKey: JWOAUYVRSFRKNE-GGXMVOPNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 500.64, ALogP 4.75, HBA 5, HBD 1, PSA 76.46, QED 0.46
Compound (SMILES): COc1ccc(N2C(=O)c3c(sc4c3CCCCC4)OC2c2ccccc2)cc1
InChIKey: FPQGVNQRNNZNBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 40 mins in presence of substrate
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 405.52, ALogP 5.76, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCc3ccc(C(F)(F)F)cc3)cc12
InChIKey: RHMPRNMRCSIWGK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 386.32, ALogP 5.25, HBA 4, HBD 1, PSA 59.67, QED 0.39
Compound (SMILES): Cc1cn2c(-c3ccc4c(c3)CCN(C#N)C4)c(-c3ccc(Oc4nccc(C)n4)cc3)c(C(N)=O)c2cn1
InChIKey: CGLHOWHBNAPLOF-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 7924 nM (pChEMBL 5.099999904632568)
Descriptors: MW 515.58, ALogP 4.81, HBA 8, HBD 1, PSA 122.43, QED 0.33
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N2CCC(c3cc(OC(C)C)c(Nc4ncc(Cl)c(Nc5ccccc5S(=O)(=O)C(C)C)n4)cc3C)CC2)cc1
InChIKey: GUGLEOOQEUDMHM-FOCLMDBBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by Eurofins kinase profiler method
Measurement: IC50 = 205.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 746.33, ALogP 8.05, HBA 10, HBD 2, PSA 139.82, QED 0.1
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2cc(Br)ccc12)c1ccccc1
InChIKey: YGXNDYJQFFATPD-QFIPXVFZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 477.38, ALogP 6.99, HBA 2, HBD 1, PSA 41.99, QED 0.34
Compound (SMILES): CC1(C)CC[C@H]2C(=CCN3CCC[C@H]23)[C@H]1O
InChIKey: KJCRJYOVGIGBMN-CYZMBNFOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human Sigma 1 receptor expressed in HEK-T cell membrane assessed as inhibition constant incubated for 90 mins by competitive binding assay
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 221.34, ALogP 2.19, HBA 2, HBD 1, PSA 23.47, QED 0.63
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)cc1OCCCCCCCCCCCCOc1cc(CCCCC)cc(O)c1[C@@H]1C=C(C)CC[C@H]1C(=C)C
InChIKey: XGTQJSDHTXYZSP-JRTLPCBOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human 5-HT2B receptor at 10 uM by cell-based radioligand binding assay
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 795.25, ALogP 15.95, HBA 4, HBD 2, PSA 58.92, QED 0.07
Compound (SMILES): Cc1ccc(NC(=O)c2cc3[nH]ccc3cc2Cl)cc1
InChIKey: FPOFCVUOVWBZHO-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 284.75, ALogP 4.38, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCC(NC(=O)OC(C)(C)C)CC4)ccc3OCCO)nc2N1C1CCCC1
InChIKey: GZEGGIARWWFUGC-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 609.77, ALogP 4.59, HBA 10, HBD 3, PSA 132.39, QED 0.37
Compound (SMILES): COc1cc(-c2cnc(Nc3ccc(C#N)cc3)nc2Nc2c(C)cc(-c3ccncc3)cc2C)ccn1
InChIKey: BYDJFJGEAJFAAX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 Reverse transcriptase incubated for 40 mins by Pico-green reagent based fluorescence analysis
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 499.58, ALogP 6.58, HBA 8, HBD 2, PSA 108.64, QED 0.26
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(Cl)cc1
InChIKey: NUINYNRCUWDVCY-NRFANRHFSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 589.05, ALogP 4.41, HBA 10, HBD 1, PSA 128.66, QED 0.24
Compound (SMILES): C=C(C)C#COc1cc(C(N)=O)cc2c(Br)c(C(F)(F)P(=O)(O)O)sc12
InChIKey: UBULZERPNCXOSZ-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 analysis
Measurement: IC50 = 13.68 nM (pChEMBL 7.860000133514404)
Descriptors: MW 466.2, ALogP 3.91, HBA 4, HBD 3, PSA 109.85, QED 0.47
Compound (SMILES): CSc1nc(C(C)C)c(Cc2ccccc2)n1COCc1ccccc1
InChIKey: TZHYEXOQCUPLAK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase strand transfer activity
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 366.53, ALogP 5.49, HBA 4, HBD 0, PSA 27.05, QED 0.49
Compound (SMILES): COc1ccc(C(=O)/C=C/C(=O)N2CCC(n3cc(-c4cnc(N)c(O[C@H](C)c5c(Cl)ccc(F)c5Cl)c4)cn3)CC2)cc1
InChIKey: LNKYZOQBRSXULR-JBVUFVISSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type ALK (unknown origin) by Eurofins kinase profiler method
Measurement: IC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 638.53, ALogP 6.72, HBA 8, HBD 1, PSA 112.57, QED 0.12
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CC(O)C5)CC4)cc3)CC2)nc1
InChIKey: NBHHEUXSKIDWLY-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 476.62, ALogP 3.72, HBA 6, HBD 1, PSA 78.79, QED 0.66
Compound (SMILES): C[C@H]1OCCC[C@@]1(C)Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: RVYCVHMZCLMHDI-GIGQVBGESA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in CCL20-stimulated human CD4+ Th17 T cells assessed as inhibition of calcium influx preincubated for 20 mins followed by CCL20 addition by FLIPR assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 388.42, ALogP 1.2, HBA 8, HBD 3, PSA 120.86, QED 0.65
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N[C@H]4CCCOC4)CC5)cc23)cc1
InChIKey: IIHXIMKYHNBFGI-KYJUHHDHSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 529.69, ALogP 6.68, HBA 5, HBD 2, PSA 75.72, QED 0.25
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2CCCNC(=N)N)cc1
InChIKey: TWYZSAIOUVVUQQ-IGMOWHQGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 5050 nM (pChEMBL 5.300000190734863)
Descriptors: MW 840.14, ALogP 2.14, HBA 8, HBD 9, PSA 223.06, QED 0.03
Compound (SMILES): CSc1ccccc1Nc1nc(N2C[C@H]3CNC[C@H]3C2)cc(C(F)(F)F)c1C#N
InChIKey: LAKDJMDIVZCWQA-BETUJISGSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of recombinant His-tagged human KHK-C using D-fructose as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 419.48, ALogP 4.09, HBA 6, HBD 2, PSA 63.98, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc(OCc3ccccc3)c3nc[nH]c3n2)cc1
InChIKey: JEHLOQZLBYCBDC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/Cyclin B1 (unknown origin)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 396.43, ALogP 2.32, HBA 7, HBD 3, PSA 135.88, QED 0.45
Compound (SMILES): CC(C)N1c2cc(Nc3nccc(-c4c[nH]nc4-c4ccccc4)n3)ccc2N(C)C(=O)[C@H]1C
InChIKey: UENPDYSENBUQDK-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 453.55, ALogP 4.86, HBA 6, HBD 2, PSA 90.04, QED 0.45
Compound (SMILES): Nc1nc(-c2ccc(CNC(=O)CN3CCC(NS(=O)(=O)c4ccccc4)CC3)cc2)c[nH]1
InChIKey: NSHXRBFIAMWULH-UHFFFAOYSA-N
Target: Mannan-binding lectin serine protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00187
Assay: Inhibition of human MASP-2 (287 to 686 residues) using Z-Lys-SBzl as substrate incubated for 1 hr by plate reader based analysis
Measurement: IC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 468.58, ALogP 1.72, HBA 6, HBD 4, PSA 133.21, QED 0.4
Compound (SMILES): CCOC(=O)C(C)(C)NC(=O)c1c(O)c2ccccc2n(OCc2cscn2)c1=O
InChIKey: KMHFKKKKSLOVNZ-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 431.47, ALogP 1.86, HBA 9, HBD 2, PSA 119.75, QED 0.55
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-n4cc(CN5CCOCC5)nn4)cc3OC)nc2N1C1CCCCC1
InChIKey: VENMTNWXGLRRCF-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 561.69, ALogP 3.54, HBA 11, HBD 1, PSA 113.77, QED 0.44
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)NCc4ccccc4)CC3)C2=O)cc1
InChIKey: DASPYOBFUPXGJJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 513.6, ALogP 3.36, HBA 5, HBD 3, PSA 105.22, QED 0.35
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cnc(-c3ccc(OC)cc3)[nH]2)cc1
InChIKey: GHWXBWPKFFRDBI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 pre-incubated with compounds for 10 mins measured followed by 60 mins of substrate addition
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 407.47, ALogP 2.66, HBA 5, HBD 4, PSA 108.14, QED 0.32
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Nc3ncnc4c3cnn4-c3cccc(Br)c3)cc2)cc1
InChIKey: BSTJEGRFQGHENB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate preincubated for 1 hr followed by substrate addition and measured after 1.5 to 2 hrs by ELISA analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 499.37, ALogP 5.88, HBA 6, HBD 2, PSA 84.73, QED 0.32
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccc(C(F)(F)F)cc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: NRNYDBARCTZBOT-BYSZYJCHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.5, ALogP 4.18, HBA 3, HBD 2, PSA 75.27, QED 0.41
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)Nc1c[nH]c2ccc(F)cc12
InChIKey: PLIMCCJPCCDJBU-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 154.6 nM (pChEMBL 6.809999942779541)
Descriptors: MW 353.27, ALogP 4.85, HBA 2, HBD 3, PSA 66.15, QED 0.59
Compound (SMILES): Cc1cccnc1-c1ccc(-c2n[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)nc1
InChIKey: IANIKXYKEWAAKX-XWYKLZMASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 528.66, ALogP 5.78, HBA 6, HBD 1, PSA 79.82, QED 0.3
Compound (SMILES): CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: AFXKZQUKHWXOMY-PIANDJOOSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 820.04, ALogP 7.18, HBA 10, HBD 3, PSA 175.43, QED 0.02
Compound (SMILES): O=C(Nc1c(-c2cccc(Cl)c2Cl)ccc2c1CCC2)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: DAVPHARCBPBPHY-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome pathway in human THP-1 cells assessed as LPS-stimulated IL-1beta release pretreated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 30 mins by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 511.43, ALogP 6.81, HBA 3, HBD 2, PSA 75.27, QED 0.32
Compound (SMILES): CC12CC(NC(=O)[C@@H](c3ccccc3)N(C(=O)Cc3cnn(C(F)F)c3-c3ccccc3)C3CCCC3)(C1)C2
InChIKey: UHARBNSQZXQJIG-MRAVXTPNSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 532.64, ALogP 6.06, HBA 4, HBD 1, PSA 67.23, QED 0.36
Compound (SMILES): Cc1cc(C(=O)N2Cc3cnn(C)c3Nc3ccccc32)ccc1CNC(=O)N1C[C@H](n2cc(CF)nn2)C[C@H]1C(=S)N(C)C.O=C(O)C(F)(F)F
InChIKey: RWNHRMLTRLIHPM-ROHBFGLGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at oxytocin receptor (unknown origin) expressed in CHO cells by IP-1 accumulation assay
Measurement: EC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 630.75, ALogP 4.11, HBA 9, HBD 2, PSA 116.45, QED 0.31
Compound (SMILES): Nc1cc(S(=O)(=O)c2ccc(C(F)(F)F)cc2)cnc1-c1nnc(CO)o1
InChIKey: QOBGZADYMZJBMX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 400.34, ALogP 2.06, HBA 8, HBD 2, PSA 132.2, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)NCCCC[C@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)C(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)NC(C)(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(N)=O)[C@@H](C)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: SZEHPSRFTNNNPT-NACVMQKFSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in human OVCAR-5 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 4400.23
Compound (SMILES): CCN(CC)CCCOc1cc2nc(N3CCCCCCCC3)nc(N(C)C3CCN(C(C)C)CC3)c2cc1OC
InChIKey: NMPULXMBNBXIST-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 568.85, ALogP 6.22, HBA 8, HBD 0, PSA 57.2, QED 0.28
Compound (SMILES): CCc1cc2c(cc1-c1cc[nH]n1)C(C)(C)C1Cc3cc(C#N)ccc3C1C2=O
InChIKey: FYWJHFCUJHDGRC-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: Inhibition of SRPK1 (unknown origin)
Measurement: IC50 = 1.15 nM (pChEMBL 8.9399995803833)
Descriptors: MW 381.48, ALogP 4.94, HBA 3, HBD 1, PSA 69.54, QED 0.68
Compound (SMILES): CCN(C)C(=O)Nc1ccc(Nc2ncc(Cl)c(Nc3ccccc3C(=O)NC)n2)cc1
InChIKey: RACCTBNHMOBXFY-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin) in presence of substrate/ATP incubated for 40 mins by kinase-Glo plus luminescence kinase assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 453.93, ALogP 4.46, HBA 6, HBD 4, PSA 111.28, QED 0.42
Compound (SMILES): Cn1cnnc1SCC(=O)c1ccc2c(c1)CCCC(=O)N2
InChIKey: WNFXBISBAUMVKW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of His-tagged recombinant ARK1C3 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 316.39, ALogP 2.06, HBA 6, HBD 1, PSA 76.88, QED 0.69
Compound (SMILES): C=CC(=O)N1C[C@H]2CC[C@@H](C1)N2c1nc(N2CC(N(C)C)C2)nc2c1CN(C(=O)Nc1cccc(Cl)c1C)C2
InChIKey: MCTHFJLCAMGNTB-KDURUIRLSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS G12C mutant (unknown origin) assessed as dissociation constant by ITC method
Measurement: Kd = 23.6 nM (pChEMBL 7.630000114440918)
Descriptors: MW 551.1, ALogP 3.1, HBA 7, HBD 1, PSA 88.15, QED 0.57
Compound (SMILES): CCn1c(-c2cc(N3CCN(C4COC4)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1C[C@@H]1C)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: WQGYXWJWPPZWOS-HQTDIUOSSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 853.1, ALogP 5.38, HBA 13, HBD 2, PSA 143.39, QED 0.22
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@H](CCc1ccccc1)c1cc(-c2ccc(Cl)cc2)ccc1F
InChIKey: KMDWUVODGULBAL-RFYMFKDESA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template/GTP/CTP/UTP/ATP-alpha-S as substrate mix incubated for 90 mins by Pyrophosphate Luminescence Detection Assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 493.07, ALogP 6.96, HBA 2, HBD 2, PSA 41.13, QED 0.36
Compound (SMILES): Fc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)c(F)c1
InChIKey: JAIJIRYGQKWPIA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX-2 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 480.95, ALogP 5.58, HBA 5, HBD 0, PSA 45.4, QED 0.36
Compound (SMILES): Cc1sc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1-c1ccccn1
InChIKey: ICQROMFUDCCYFH-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 387.49, ALogP 3.74, HBA 5, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): C[C@@](Oc1ccc(-c2cccc3ccccc23)cc1)(C(=O)O)c1ccccc1
InChIKey: RACIWMNCWUXKGH-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Partial agonist activity at human PPARalpha transiently transfected in HepG2 cells assessed as transactivation incubated for 20 hrs by luciferase reporter gene assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 368.43, ALogP 5.89, HBA 2, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): CCN1Cn2cc(C(=O)NCc3ccc(F)cc3F)c(=O)c(O)c2C(=O)N1
InChIKey: VKOCWMMOPKGARW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase by microtiter plate integration assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 378.34, ALogP 0.7, HBA 6, HBD 3, PSA 103.67, QED 0.73
Compound (SMILES): O=C(Nc1cnn(-c2cccc(NCc3ccncc3)c2)c1)Nc1cccc2ccccc12
InChIKey: HCHHUHRMNIFMLH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of JNK1 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 76130 nM (pChEMBL 4.119999885559082)
Descriptors: MW 434.5, ALogP 5.68, HBA 5, HBD 3, PSA 83.87, QED 0.32
Compound (SMILES): CC(C)c1ccc(C2C(C#N)=C3N=C(N)c4ccccc4N3C3=C2C(=O)CCC3)cc1
InChIKey: HZOSWNKZIVWKCZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92835
Assay: Inhibition of human SHIP-1 (397 to 715 residues) catalytic domain expressed in Rosetta DE3 BL21 cells using 1-(1,2-dioctanoylphosphatidyl) inositol-3,4,5-trisphosphate as substrate by malachite green based spectramax microplate reader analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 408.51, ALogP 4.87, HBA 5, HBD 1, PSA 82.48, QED 0.77
Compound (SMILES): O=C(NCc1ccnnc1)c1ncc2c(c1O)CCN(C1CCCCC1)C2=O
InChIKey: KTGDLBPWQCVNQI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) using [1-14C]alphaKG as substrate assessed as substrate decarboxylation by measuring 14CO2 production incubated for 2 hrs by microplate reader analysis
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 381.44, ALogP 1.84, HBA 6, HBD 2, PSA 108.31, QED 0.84
Compound (SMILES): N=S(=O)(/C=C/c1ccccc1Cl)c1ccncc1Cl
InChIKey: FAZAIRZCPYKCSH-SOFGYWHQSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 313.21, ALogP 4.46, HBA 3, HBD 1, PSA 53.81, QED 0.91
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(-c4ncon4)c3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: DIJQLCRLUNNXAR-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 247.4 nM (pChEMBL 6.610000133514404)
Descriptors: MW 493.53, ALogP 4.39, HBA 9, HBD 1, PSA 112.77, QED 0.37
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5cc(Cl)ccc5o4)C3)nc2C(N)=O)cn1
InChIKey: WHIJIATUJAXSST-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 424.85, ALogP 2.45, HBA 9, HBD 2, PSA 127.99, QED 0.5
Compound (SMILES): CNC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: NKQUTLRLLYVGEK-IECKCJDVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 472.55, ALogP 2.71, HBA 4, HBD 4, PSA 116.4, QED 0.3
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NCCSSCCNC(=O)c3ccc(CN(CC(=O)NCc4ccccc4)C(=O)c4ccc(N(C)C)cc4)cc3)cc2)cc1
InChIKey: WVIZOZGJCZMDSE-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1007.3
Compound (SMILES): COc1cccc(-c2cccc([C@H]3C[C@@H]3c3cc(OCc4cccc(C#N)c4)c(CN[C@@H](C)C(=O)O)cc3Cl)c2C)c1
InChIKey: NUKJQXCIRNVFAU-VHCCWIOHSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) by HTRF assay
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 581.11, ALogP 7.61, HBA 5, HBD 2, PSA 91.58, QED 0.19
Compound (SMILES): CNC(=O)CCCCCN(CC(=O)NCc1ccccc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: AFURUYNONHIZCC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 2.82, HBA 4, HBD 2, PSA 81.75, QED 0.5
Compound (SMILES): COc1ccnc(NCCCOc2ccc(C[C@@H](CC(=O)O)NC(=O)c3ccc(OCCCNC(=O)CCCCCNC(=O)CCCCC[N+]4=C(/C=C/C=C/C=C5/N(C)c6ccc7ccccc7c6C5(C)C)C(C)(C)c5c4ccc4ccccc54)cc3)cc2)c1
InChIKey: OQZONRANHSJFGM-SMWREMLRSA-O
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Competitive binding affinity to human Integrin alphaVbeta3 incubated for 1 hrs in presence of vitronectin by ELISA based spectrophotometric analysis
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 1215.57
Compound (SMILES): O=C(C1CC1)N1CCC2(CC1)CN(c1nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]1)C2
InChIKey: ICYHYDYTVRSSGQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N5
Assay: Inhibition of PARP14 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 5.52 nM (pChEMBL 8.260000228881836)
Descriptors: MW 426.49, ALogP 2.69, HBA 5, HBD 1, PSA 78.53, QED 0.8
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@H](C)c2cccc(C)c2)n1
InChIKey: NWNDGMMJTSETJX-CQSZACIVSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 337.43, ALogP 3.31, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2ccncc2)c1
InChIKey: ISUSKQYNJJWTAT-HNQUOIGGSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 309 nM (pChEMBL 6.510000228881836)
Descriptors: MW 269.26, ALogP 2.38, HBA 4, HBD 2, PSA 87.49, QED 0.66
Compound (SMILES): Cc1csc(NC(=O)c2nc(O[C@@H]3CCOC3)c3sccc3n2)n1
InChIKey: TZMBXBIYTNDDCK-SECBINFHSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 1122.02 nM (pChEMBL 5.949999809265137)
Descriptors: MW 362.44, ALogP 2.88, HBA 8, HBD 1, PSA 86.23, QED 0.77
Compound (SMILES): O=C(Nc1cccc(Cl)c1)C1CCN(C(=O)c2cccc3ccccc23)CC1
InChIKey: DFBHQDYPAZGERP-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 392.89, ALogP 4.98, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): OCCOCCNc1cc(-c2cccnc2)nc2c(-c3cccc(C(F)(F)F)c3)cnn12
InChIKey: DDZYYLNXPHRTRB-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 443.43, ALogP 3.9, HBA 7, HBD 2, PSA 84.57, QED 0.4
Compound (SMILES): CCOC(=O)/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIKey: DFCDZCUMIBBTPM-GDNBJRDFSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 410.45, ALogP 3.81, HBA 7, HBD 3, PSA 108.75, QED 0.19
Compound (SMILES): C=C1C(=O)O[C@H]2CC3=C[C@H](C/C(C)=C/[C@@H](OC(=O)NCCC)[C@H]12)OC3=O
InChIKey: HDMARTJIELVTHW-NALSWHRVSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Binding affinity to TrxR1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.39, ALogP 2.18, HBA 6, HBD 1, PSA 90.93, QED 0.36
Compound (SMILES): O=C(O)c1sccc1Nc1c(Cl)cc(-c2ccncc2)cc1Cl
InChIKey: HGSQBNUDJJHDEL-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 365.24, ALogP 5.56, HBA 4, HBD 2, PSA 62.22, QED 0.64
Compound (SMILES): O=c1nc2n(c3nccc(O)c13)-c1cc(C3CCNCC3)ccc1C21CCCCC1
InChIKey: XFXQBESWUGMRRU-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of recombinant human GST-tagged SMARCA2 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.52, HBA 6, HBD 2, PSA 80.04, QED 0.65
Compound (SMILES): c1ccc2oc(CNCCCCCCCNc3c4c(cc5ccccc35)CCCC4)cc2c1
InChIKey: STXASRHDDYKCPI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 440.63, ALogP 7.62, HBA 3, HBD 2, PSA 37.2, QED 0.24
Compound (SMILES): COc1ccccc1NC1CCN(C(=O)c2ccc(S(=O)(=O)n3cncn3)cc2)CC1
InChIKey: WQOQYCBYXQPKJM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of AKR1C3 in human COLO 205 cells by Cell based AKR activity assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 441.51, ALogP 2.24, HBA 8, HBD 1, PSA 106.42, QED 0.63
Compound (SMILES): CCCNNC(=O)CCCCCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3
InChIKey: ZFHKUMZZUYETHX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 446.55, ALogP 5.05, HBA 6, HBD 2, PSA 77.41, QED 0.26
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccc(S(=O)(=O)N2CCOCC2)cc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: FMKWSOBNIXEDSV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 625.67, ALogP 3.58, HBA 12, HBD 2, PSA 179.56, QED 0.28
Compound (SMILES): Cc1nccc(Sc2ccc3nc(N4CCC(C)(N)CC4)sc3n2)c1Cl
InChIKey: JSALYFCEJIUECM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 100.6 nM (pChEMBL 7)
Descriptors: MW 405.98, ALogP 4.52, HBA 7, HBD 1, PSA 67.93, QED 0.69
Compound (SMILES): O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2c3ccccc3nc3ccccc23)cc1
InChIKey: AMBKREJFNJKWJN-LPYMAVHISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 8640 nM (pChEMBL 5.059999942779541)
Descriptors: MW 401.45, ALogP 4.62, HBA 5, HBD 2, PSA 92.45, QED 0.17
Compound (SMILES): COc1cccc2c(N3CCC4(CC(NS(N)(=O)=O)C4)C3)c(C#N)cnc12
InChIKey: NIVCQONGFMWLBT-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 387.46, ALogP 1.27, HBA 6, HBD 2, PSA 121.34, QED 0.81
Compound (SMILES): Nc1cc(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cnc1-c1nnc([C@@H](O)c2ccccc2)o1
InChIKey: QPUMSIZJBUZSSL-SFHVURJKSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 492.44, ALogP 3.53, HBA 9, HBD 2, PSA 141.43, QED 0.41
Compound (SMILES): O[C@H]1CC[C@H](N[C@H]2CCC[C@@H]2c2ccc(Cl)c(Cl)c2)CC1
InChIKey: HXDMWUWMEMYULD-WBOJAVRRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET (unknown origin) expressed in Jump In T-REx HEK293 cells assessed as decrease in norepinephrine-induced cellular response preincubated for 1 hr followed by norepinephrine stimulation measured for 30 mins by TRACT assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.28, ALogP 4.52, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): Cn1ncc(CC(=O)N(C2CCCC2)C(C(=O)NC23CC(C)(C2)C3)c2cc(F)ccc2F)c1-c1ccccc1
InChIKey: IHJVXTQHQKSHQF-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 532.64, ALogP 5.48, HBA 4, HBD 1, PSA 67.23, QED 0.42
Compound (SMILES): CC(C)CN(Cc1ccc(C(F)(F)F)cn1)C(=O)c1ccc2nc(N)ccc2c1
InChIKey: CAHNJGWWOFKKNE-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of human PRMT5/MEP50 using Histone H2A as substrate preincubated for 1 hr in presence of SAM/MTA followed by substrate addition and measured after 20 hrs by MTase Glo reagent based analysis
Measurement: IC50 < 35 nM (pChEMBL 7.455999851226807)
Descriptors: MW 402.42, ALogP 4.53, HBA 4, HBD 1, PSA 72.11, QED 0.68
Compound (SMILES): CC1=C(CC(=O)N2Cc3cn(S(C)(=O)=O)nc3C2)C(C)NC(=O)N1
InChIKey: HSSFYHNKYQBITI-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) assessed as hydrolysis rate using Gly-pro-p-nitroanilide as substrate measured after 20 mins incubation by fluorometric assay
Measurement: IC50 = 942 nM (pChEMBL 6.03000020980835)
Descriptors: MW 353.4, ALogP -0.1, HBA 6, HBD 2, PSA 113.4, QED 0.79
Compound (SMILES): Cc1cc(C(C)(O)C#Cc2ccc3[nH]cc(-c4ccnc(N)n4)c3c2)no1
InChIKey: RMDWDDQLOAOBQD-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) expressed in HEK293 cells using NanoBRET NanoGlo substrate in presence of K8 tracer by NanoBRET assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 359.39, ALogP 2.76, HBA 6, HBD 3, PSA 113.85, QED 0.47
Compound (SMILES): Cn1c(=O)c(C(=O)O)c(O)c2cc(-c3ccc(F)cc3)ccc21
InChIKey: JIBUEOQOCLHBTJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.28, ALogP 2.75, HBA 4, HBD 2, PSA 79.53, QED 0.76
Compound (SMILES): CCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)s1
InChIKey: KQZJAHRSHUKVFD-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Partial agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of L-glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 318.4, ALogP 2.12, HBA 4, HBD 3, PSA 92.42, QED 0.76
Compound (SMILES): CCC(C)Oc1nc(N)cc(S(=O)(=O)c2cccc(C)c2)n1
InChIKey: PRVUWMODRYWLGY-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 RNA-dependent DNA polymerase activity
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 321.4, ALogP 2.38, HBA 6, HBD 1, PSA 95.17, QED 0.85
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CC5=CC(C)(C)N(O)C5(C)C)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: NNXDUJWZSRGRPA-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 639.81, ALogP 4.44, HBA 12, HBD 3, PSA 127.81, QED 0.23
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3ccnc(Nc4cccc(CS(N)(=O)=O)c4)n3)cc21
InChIKey: SZZMGLSADKOJKF-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 437.53, ALogP 2.7, HBA 6, HBD 3, PSA 127.07, QED 0.56