lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)COc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: VJCHVGUKJZAFGF-OPBZHIKISA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 484.64, ALogP 4.98, HBA 5, HBD 2, PSA 85.89, QED 0.53
Compound (SMILES): Cc1ncccc1-c1cc(-c2ccc(F)cc2F)cc2c1CNC2=O
InChIKey: JWGCECYPXXXZKG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of human mGlu3R expressed in HEK293 cells co-expressing GIRK assessed as reduction in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by Thallos AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.34, ALogP 4.25, HBA 2, HBD 1, PSA 41.99, QED 0.76
Compound (SMILES): CS(=O)(=O)c1ccc(-c2ncc(C(=O)NCc3cn(-c4cc(N5CCC(F)(F)CC5)ccn4)nn3)s2)cc1
InChIKey: HLSBQNKYFKVCCO-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 50.3 nM (pChEMBL 7.300000190734863)
Descriptors: MW 559.62, ALogP 3.35, HBA 10, HBD 1, PSA 122.97, QED 0.37
Compound (SMILES): N#Cc1c(N)sc2c1C1(CC2)CN(c2nc(OCC3(CN4CCOCC4)CC3)nc(N3CCCC4(C3)NC(=O)NC4=O)n2)C1
InChIKey: XEORFSAKNBKURO-UHFFFAOYSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of GST-tagged KRAS G12D mutant (2 to 169 residues) (unknown origin)/SOS1 catalytic domain (564 to 1069 residues) (unknown origin) protein-protein interaction preincubated with compound for 60 mins followed by SOS1 and GTP-DY-647P1 addition and measured after 30 mins by fluorescence based nucleotide exchange assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 620.74, ALogP 0.76, HBA 13, HBD 3, PSA 174.86, QED 0.37
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(S(C)(=O)=O)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: JAOVPGPHDSXQAO-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 564.67, ALogP 2.22, HBA 11, HBD 2, PSA 138.48, QED 0.31
Compound (SMILES): CCCCCCCCCCOc1cc(/C=C/C(=O)O)ccc1O
InChIKey: PHWBXICOWIYPAW-ACCUITESSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity against RXRbeta (unknown origin)
Measurement: EC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.43, ALogP 5.01, HBA 3, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): O=C(CSc1ccc(-c2ccc(F)cc2)cn1)Nc1ccc(F)cc1
InChIKey: IRNPTUKSYBFFPG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 356.4, ALogP 4.76, HBA 3, HBD 1, PSA 41.99, QED 0.67
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3ccc4c(cnn4C4CCCC4)c3)nn2)cc1F
InChIKey: SZBJGVXLNKZLQN-UULHHVIKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 4.14 nM (pChEMBL 8.380000114440918)
Descriptors: MW 434.49, ALogP 4.66, HBA 6, HBD 1, PSA 60.56, QED 0.48
Compound (SMILES): Cc1csc(NC(=O)c2cc(OC3CC(C#N)C3)c3sccc3n2)n1
InChIKey: SETKIDYFOBGGST-UHFFFAOYSA-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 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 370.46, ALogP 3.99, HBA 7, HBD 1, PSA 87.9, QED 0.75
Compound (SMILES): COc1cc(C(=O)NC2CCN(C(C)C)CC2)ccc1OCc1c(C)noc1C
InChIKey: FQPOFRGGUYNJBH-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in HEK-Blue hTLR8 cells assessed as inhibition of TL8-506 induced NF-kappaB activation preincubated with compound for 1 hrs followed by TL8-506 addition and measured after 24 hrs by Quanti-blue reagent based SEAP reporter assay
Measurement: IC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 401.51, ALogP 3.48, HBA 6, HBD 1, PSA 76.83, QED 0.77
Compound (SMILES): Cc1ccc(NC(=O)c2cc3[nH]ccc3cc2Cl)cc1C
InChIKey: NRFVPIYCPRSOKS-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 298.77, ALogP 4.69, HBA 1, HBD 2, PSA 44.89, QED 0.71
Compound (SMILES): CCc1cc(F)cc2[nH]c(C(=O)N3CCN(C(=O)C(=O)NC4(c5nc(C)no5)CC(F)(F)C4)CC3)cc12
InChIKey: BDRMCGDFQPVAHG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 518.5, ALogP 2.29, HBA 6, HBD 2, PSA 124.43, QED 0.51
Compound (SMILES): CCOc1cc(C(=O)O)cc(NS(=O)(=O)c2cc(Cl)ccc2C)c1Cl
InChIKey: FXUIABUFNFSJQK-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 404.27, ALogP 4.2, HBA 4, HBD 2, PSA 92.7, QED 0.75
Compound (SMILES): COc1ccc(S(=N)(=O)/C=C/c2ccccc2Cl)nc1
InChIKey: AAFYDQFMNUMVAT-CMDGGOBGSA-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 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 308.79, ALogP 3.82, HBA 4, HBD 1, PSA 63.04, QED 0.93
Compound (SMILES): Cc1ccc(Cl)cc1S(=O)(=O)Nc1cc(C(=O)O)cc(N(C)C)c1
InChIKey: XUXHVHRKGHMEQI-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 1, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15118
Assay: Inhibition of human PDHK1 using myelin basic protein as substrate pre-incubated for 20 min followed by addition of [gamma-33P]-ATP measured after 2 hrs by Radiometric Hotspot kinase assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.84, ALogP 3.21, HBA 4, HBD 2, PSA 86.71, QED 0.85
Compound (SMILES): Cc1ccoc1C(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1)CN2c1ccccc1
InChIKey: SUIGNJSOEPYJII-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 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 488.54, ALogP 3.19, HBA 6, HBD 2, PSA 106.33, QED 0.42
Compound (SMILES): COc1cc(Cl)cc(NC(=O)c2cc3[nH]ccc3cc2Cl)c1
InChIKey: LHZAFNAWHGVQOS-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 335.19, ALogP 4.74, HBA 2, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): COc1ccc(/C=C/c2nc3cc(OC)cc(OC)c3c(=O)[nH]2)cc1
InChIKey: XZTVJQQKHVIRSP-RMKNXTFCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD1 (42 to 167 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 3810 nM (pChEMBL 5.420000076293945)
Descriptors: MW 338.36, ALogP 3.12, HBA 5, HBD 1, PSA 73.44, QED 0.77
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(CNc2ccc(C3CCC(=O)NC3=O)cc2)CC1
InChIKey: JWHZYVLNJHWZHH-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 3.27, HBA 5, HBD 2, PSA 87.74, QED 0.76
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2ccccc2F)c1
InChIKey: KSLRCHWPMBJHRD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.46, ALogP 4.87, HBA 5, HBD 1, PSA 89.73, QED 0.68
Compound (SMILES): O=C(Nc1cnccc1N1CCCCCC1)c1c[nH]c2ncc(-c3ccccc3)cc12
InChIKey: CXBYVOBUZASITE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3 beta (unknown origin) using ULight-4E-BP1 (Thr37/46) peptide as substrate incubated for 60 mins in presence of ATP by LANCE ultra assay
Measurement: IC50 = 2.35 nM (pChEMBL 8.630000114440918)
Descriptors: MW 411.51, ALogP 5.26, HBA 4, HBD 2, PSA 73.91, QED 0.48
Compound (SMILES): NC(=S)NNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: XJSHAHIYIZCRGH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.5, ALogP 3.38, HBA 4, HBD 3, PSA 83.28, QED 0.46
Compound (SMILES): O=C(NCc1ccnnc1)c1ncc2c(=O)n(CC3CCCCC3)ccc2c1O
InChIKey: RCDRBINRULOPDP-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.45, ALogP 2.4, HBA 7, HBD 2, PSA 110, QED 0.69
Compound (SMILES): CC1(C)CN(c2cc(N3CCC4(CCCC(=O)N4c4ccc(Cl)c(F)c4)CC3)ncn2)C1
InChIKey: BZKBEABOPVGHFX-UHFFFAOYSA-N
Target: Leukotriene C4 synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16873
Assay: Inhibition of human LTC4S assessed as conversion of LTA4-Me to LTC4-Me using GSH as substrate preincubated for 15 mins followed by substrate addition and measured after 5 mins by HTRF analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 457.98, ALogP 4.67, HBA 5, HBD 0, PSA 52.57, QED 0.67
Compound (SMILES): Nc1c2c(nc3ccc(-c4cncnc4)cc13)CCCC2
InChIKey: CKEJHWBBCCURNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 276.34, ALogP 3.15, HBA 4, HBD 1, PSA 64.69, QED 0.74
Compound (SMILES): O=C(C1CC1)N1CCC(CNc2nc3cc(OCC4CC4)cc(F)c3c(=O)[nH]2)CC1
InChIKey: PPUQZAWCFZOJIY-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 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 414.48, ALogP 2.91, HBA 5, HBD 2, PSA 87.32, QED 0.73
Compound (SMILES): CCCC[C@H](CN(O)C=O)C(=O)N1CCC[C@H]1c1nnc(-c2cccs2)s1
InChIKey: ANGGYLLFHFVGPK-KGLIPLIRSA-N
Target: Peptide deformylase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P68826
Assay: Inhibition of Staphylococcus aureus PDF-Ni assessed as enzyme activity incubated for 30 min by fluorescamine method
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 408.55, ALogP 3.58, HBA 7, HBD 1, PSA 86.63, QED 0.39
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CNCCCOC)ccc3OC)c12
InChIKey: FFWOYVOYVTZCBB-QFIPXVFZSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 520.68, ALogP 4.31, HBA 9, HBD 4, PSA 119.48, QED 0.17
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)c1ccc(F)cc1F
InChIKey: PNBGWALIRCAAOL-MLYQAAMGSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant incubated for 30 mins by fluorescence assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 502.56, ALogP 4.79, HBA 3, HBD 1, PSA 66.48, QED 0.45
Compound (SMILES): Cc1ccc2cc(NC(=O)c3cc4[nH]ccc4cc3Cl)cnc2c1
InChIKey: QVZUUCBFDKNFHW-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 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.79, ALogP 4.93, HBA 2, HBD 2, PSA 57.78, QED 0.55
Compound (SMILES): Fc1ccc(Cc2nnc(SCc3ccccc3)n2CCc2c[nH]cn2)cc1
InChIKey: QLVBQFLXIJILHV-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST-2A assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.49, ALogP 4.27, HBA 5, HBD 1, PSA 59.39, QED 0.45
Compound (SMILES): CCCCCCCCCc1cc(O)cc(OC(C)COC)n1
InChIKey: BQHSPEUYCZFGOF-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 309.45, ALogP 4.49, HBA 4, HBD 1, PSA 51.58, QED 0.58
Compound (SMILES): NC(=O)c1c[nH]c2ccc(Nc3cccc(C(=O)Nc4ccc5c(c4)OCCO5)c3)cc12
InChIKey: CUVYVKDQMNIHOJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.45, ALogP 4.03, HBA 5, HBD 4, PSA 118.47, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)/C=C/c1ccccc1)C(=O)N[C@H](C=O)Cc1ccccc1Cl
InChIKey: QCVMTTNMUIXUBY-ISRFRVOZSA-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 426.94, ALogP 3.81, HBA 3, HBD 2, PSA 75.27, QED 0.45
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCN(C)CC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: QKJLXHNKHNDHAP-HNNXBMFYSA-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 = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 512.55, ALogP 4.35, HBA 9, HBD 2, PSA 123.3, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)/C(=N\NC(=O)c3cc(Br)ccc3O)c3ccc(Br)cc32)cc1
InChIKey: LTTUZELADGWFLZ-SLMZUGIISA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human N-terminal GST-fused MET cytoplasmic domain (956 to 1390 residues) expressed in baculovirus expression system measured after 1 hr in presence of peptide substrate and ATP by off-chip mobility shift assay
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 586.24, ALogP 4.35, HBA 5, HBD 3, PSA 111.1, QED 0.39
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCOCCNC(=O)CCCCC[N+]2=C(/C=C/C=C/C=C3/N(C)c4ccccc4C3(C)C)C(C)(C)c3ccccc32)C1c1ccccc1/C=C/C(=O)OC(C)(C)C
InChIKey: ACXFPLQANNQUJQ-JEIPZWNWSA-O
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Antagonist activity at Cav1.2 (unknown origin) stably expressed in HEK293 cells assessed as inhibition of LTCC current by Whole cell patch clamp assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 966.25, ALogP 10.19, HBA 10, HBD 2, PSA 135.51, QED 0.03
Compound (SMILES): CC(=O)N1CC(Nc2cc(C(=O)NC[C@@H](O)[C@@H]3Cc4ccc(OCc5ocnc5C)cc4CN3)nc(N3CCC(C)CC3)n2)C1
InChIKey: YORKMGQSIAFLDS-XTEPFMGCSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 618.74, ALogP 2.04, HBA 11, HBD 4, PSA 157.98, QED 0.26
Compound (SMILES): O=C(c1ccccc1)c1cc(C(=O)N2CCCC2)cc2cccn12
InChIKey: XZNOEHXPUJARAI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O94759
Assay: Inhibition of TRPM2 channel (unknown origin) in doxycycline-inducible human HEK-293T cells assessed as inhibition of ADPR activated current by measuring inhibition rate at +80 mV to -80 mV at 1 uM by whole-cell patch clamp electrophysiology relative to control
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 318.38, ALogP 3.41, HBA 3, HBD 0, PSA 41.79, QED 0.69
Compound (SMILES): CNC(=O)c1cc2c(-c3ccc(C(=O)NCc4cccc(C(F)(F)F)c4)cc3)c(OC)ccc2[nH]1
InChIKey: KVRJFFALXYZULJ-UHFFFAOYSA-N
Target: Sodium-dependent neutral amino acid transporter B(0)AT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q695T7
Assay: Inhibition of human SLC6A19 expressed in MDCK cells co-expressing human TMEM27 using 13C6/15N-L-Isoleucine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by stable isotope uptake assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 481.47, ALogP 5.15, HBA 3, HBD 3, PSA 83.22, QED 0.36
Compound (SMILES): O=C(NC1CC1)c1c(O)cc(O)c(Cl)c1CCc1ccccc1Cc1ccc(F)cc1
InChIKey: YRBHFRIIDKCSQN-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to GRP94 (unknown origin)
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 439.91, ALogP 5.16, HBA 3, HBD 3, PSA 69.56, QED 0.48
Compound (SMILES): O[C@H]1CC[C@H](n2cc(-c3ccc(CN4CCOCC4)cc3)c3cnc(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)nc32)CC1
InChIKey: AGCGLXKTSZKOOZ-SOAUALDESA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) by microcapillary electrophoresis (MCE) assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 619.61, ALogP 7.19, HBA 7, HBD 2, PSA 75.44, QED 0.22
Compound (SMILES): CC(C)S(=O)(=O)CC1(c2ccc(N3CC[C@@H](NC(=O)Nc4ccc(Cl)cc4F)C3=O)c(F)c2F)CC1
InChIKey: VDAASYQZZHKPPK-GOSISDBHSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in CHO cells assessed as forskolin-induced cAMP level incubated for 30 mins in presence of IBMX by HTRF HiRange cAMP assay
Measurement: EC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 544, ALogP 4.54, HBA 4, HBD 2, PSA 95.58, QED 0.54
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3c2)cc1C(=O)Oc1cccnc1
InChIKey: FSNQDIIIZQBTDN-QFIPXVFZSA-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 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 554.61, ALogP 3.75, HBA 10, HBD 1, PSA 128.66, QED 0.34
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCC(=O)NO
InChIKey: VVQUZSHZGZOQRU-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 405.5, ALogP 4.11, HBA 5, HBD 3, PSA 83.48, QED 0.28
Compound (SMILES): C=CC(=O)N1CCc2c(nc(N3CCOCC3)nc2N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)C1
InChIKey: MZMOONREFNYRMR-OAHLLOKOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 500.99, ALogP 1.53, HBA 10, HBD 1, PSA 108.84, QED 0.59
Compound (SMILES): C/N=C(/c1ccnc(Nc2ccc(C#N)cc2)n1)c1ccc(-c2ccc(C#N)cc2)cc1OC
InChIKey: YIAMWODNFFHXOZ-URGPHPNLSA-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 444.5, ALogP 5.11, HBA 7, HBD 1, PSA 106.98, QED 0.41
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CCC(Cc4ccc(C(F)(F)F)cc4)CC3)C[C@H]2N1
InChIKey: YUPLWIRVNVZRHU-MSOLQXFVSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL using 4-nitrophenylacetate as substrate preincubated for 20 mins followed by substrate addition and measured after 5 mins by microplate reader assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 425.45, ALogP 2.67, HBA 3, HBD 1, PSA 61.88, QED 0.79
Compound (SMILES): CN(C)CCOc1ccc(Nc2nc(Nc3ccc(C(N)=O)cc3)ncc2Br)c(C(N)=O)c1
InChIKey: QRMTXYYIPMWGHO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged human recombinant full length JNK1 expressed in baculovirus-infected Sf9 cells using p38 substrate and ATP as substrate incubated for 5 hrs by ADP-Glo Kinase assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 514.38, ALogP 2.86, HBA 8, HBD 4, PSA 148.49, QED 0.32
Compound (SMILES): Cc1csc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)c1
InChIKey: IDWHIMKSZHQEEK-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 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 310.4, ALogP 2.68, HBA 4, HBD 2, PSA 75.27, QED 0.91
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(Br)cc2)CC1
InChIKey: WGPYFRNJRFRJBN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 428.37, ALogP 3.94, HBA 3, HBD 0, PSA 26.79, QED 0.72
Compound (SMILES): COc1ccc2c(Oc3ccc(CCC(=O)NO)cc3)ccnc2n1
InChIKey: STBSWJVBXWEPLD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ECD-His-tagged human recombinant ENPP1 using 2',3'-cGAMP as substrate preincubated with enzyme for 15 mins followed by substrate addition and incubated in R1 reaction buffer for 1 hr and treated in R2 reaction buffer for 1 hr measured at pH 7.5 by luminescence based analysis
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 339.35, ALogP 2.87, HBA 6, HBD 2, PSA 93.57, QED 0.53
Compound (SMILES): C#CCCCOc1c(CN2CCCCC2)cc(-c2cc(=O)c3ccccc3o2)cc1CN1CCCCC1
InChIKey: WEXWONJFNUSMEA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant AChE (unknown origin) preincubated for 30 mins followed by substrate addition by DTNB reagent based Ellman's method
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 498.67, ALogP 6.22, HBA 5, HBD 0, PSA 45.92, QED 0.26
Compound (SMILES): COc1ccc(F)c(C(=O)Nc2cncc(-c3cc(-c4cccnc4)cs3)c2)c1
InChIKey: LFWBYYUDLMBZNK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 405.45, ALogP 5.27, HBA 5, HBD 1, PSA 64.11, QED 0.49
Compound (SMILES): Cc1c(N)cccc1-c1cn(-c2ccc(OCCCC(=O)NO)cc2)c2ccc(C#N)cc12
InChIKey: VKGKRFJVERAIDJ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 440.5, ALogP 4.72, HBA 6, HBD 3, PSA 113.3, QED 0.17
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OCCCO)nc2N1C(C)C
InChIKey: PLXMVBXICMVYPF-OAQYLSRUSA-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 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 497.64, ALogP 2.7, HBA 9, HBD 2, PSA 97.3, QED 0.51
Compound (SMILES): CC[C@H](NC(=O)c1c(C)c(-c2cccc(F)c2)nc2cc(OC)ccc12)c1ccccc1
InChIKey: IHSNGPQBZIEHMX-QHCPKHFHSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 in mouse J774.A1 cells assessed as reduction IL-1beta release by ELISA
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 428.51, ALogP 6.24, HBA 3, HBD 1, PSA 51.22, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc(C(=O)NCc3cn(-c4cc(N5CCC(F)(F)CC5)ccn4)nn3)cs2)cc1
InChIKey: RRQLANZVAOWNGH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity against human P2X7 receptor expressed in ATP-stimulated HEK293 cells assessed as influx of PI by fluorescence dye uptake assay relative to control
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 559.62, ALogP 3.35, HBA 10, HBD 1, PSA 122.97, QED 0.37
Compound (SMILES): Fc1ccc(-c2ccc3c(c2)CC(=S)N3)c(F)c1
InChIKey: MMCSNIBSXPXRHE-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A light chain using SNAPtideflP6 as substrate by SNAPtide assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 261.3, ALogP 3.93, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): COc1cc(-c2c(C)noc2C)cc(Cl)c1Nc1ccsc1C(=O)O
InChIKey: ZXMANHQNRHSJSX-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 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.84, ALogP 5.12, HBA 6, HBD 2, PSA 84.59, QED 0.64
Compound (SMILES): NC(=O)c1cc(OCc2ccc(-c3ccncc3)cc2)c2sc(C(F)(F)P(=O)(O)O)c(Br)c2c1
InChIKey: RBRPQBJCDQABSB-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 = 10.1 nM (pChEMBL 8)
Descriptors: MW 569.32, ALogP 5.63, HBA 5, HBD 3, PSA 122.74, QED 0.25
Compound (SMILES): C=CS(=O)(=O)N[C@@H]1CCCN(c2nc(N)nc(Nc3ccc(OC)c(OCCOC)c3)n2)C1
InChIKey: LUHAGCJIGAOSEZ-OAHLLOKOSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 479.56, ALogP 1.26, HBA 11, HBD 3, PSA 153.82, QED 0.4
Compound (SMILES): OCCN1CCC[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccnn23)C1
InChIKey: DHKMZXQLKVPHGW-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 422.41, ALogP 2.38, HBA 8, HBD 3, PSA 98.81, QED 0.58
Compound (SMILES): CCCc1ccc(CCc2cc(O)cc(OCC3COCCO3)n2)cc1
InChIKey: PVEAJYWHLXMMDW-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in Flp-In-T-REx-293 cells co-expressing Galphai2 assessed as IBMX/forskolin-induced cAMP accumulation pretreated with compound for 10 mins followed by IBMX/forskolin induction and measured after 15 mins by FRET assay
Measurement: IC50 = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 357.45, ALogP 3.32, HBA 5, HBD 1, PSA 60.81, QED 0.79
Compound (SMILES): CNC1=NC(=O)C2(CCc3cccc(F)c32)c2nc(C(F)(F)F)ccc21
InChIKey: YCBFRJBJJOSNJT-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) assessed as release of inorganic phosphate using ATP/L-methionine pre-incubated for 30 mins followed by substrate addition measured after 2.5 hrs by colorimetric assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.31, ALogP 2.98, HBA 3, HBD 1, PSA 54.35, QED 0.73
Compound (SMILES): COc1cc(CNCc2ccccn2)ccc1OCc1ccccc1F
InChIKey: QNWQZQHYIXEUHA-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 SMARCA2 (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 352.41, ALogP 4.1, HBA 4, HBD 1, PSA 43.38, QED 0.66
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCCC(=O)NO
InChIKey: PJZDVPFJAQJENP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 463.58, ALogP 4.8, HBA 6, HBD 3, PSA 92.71, QED 0.19
Compound (SMILES): CCCCC(CCCC)C(=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: HRLVQYQTZAYCTD-UOOABUNJSA-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 = 22.4 nM (pChEMBL 7.650000095367432)
Descriptors: MW 689.85, ALogP 4.26, HBA 10, HBD 3, PSA 175.43, QED 0.09
Compound (SMILES): COc1ccc(S(=N)(=O)/C=C/c2ncccc2Cl)cc1
InChIKey: CFPKIYBKITULQE-CSKARUKUSA-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 = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 308.79, ALogP 3.82, HBA 4, HBD 1, PSA 63.04, QED 0.93
Compound (SMILES): Cc1cncc(Cn2nc(-c3ccc4oc(N)nc4c3)c3c(N)ncnc32)c1
InChIKey: ASRPRNNQHXPYFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 = 78990 nM (pChEMBL 4.099999904632568)
Descriptors: MW 372.39, ALogP 2.55, HBA 9, HBD 2, PSA 134.56, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cccc(Cl)c4)c3)nn2)cc1
InChIKey: BPWOHNDVJVEQAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase II assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 559 nM (pChEMBL 6.25)
Descriptors: MW 453.91, ALogP 3.49, HBA 6, HBD 2, PSA 119.97, QED 0.48
Compound (SMILES): CCN(CC)c1ccc2nc3c4ccccc4/c(=N\CCC(=O)NCCCOc4ccc(C(=O)c5c(-c6ccc(O)cc6)sc6cc(O)ccc56)cc4)cc-3sc2c1
InChIKey: WZDXHXDWRMJWDY-HCTBILRNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) assessed as dissociation constant incubated for 2 hrs by competitive fluorescence polarization analysis
Measurement: Kd = 113.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 807.01, ALogP 9.8, HBA 10, HBD 3, PSA 124.35, QED 0.04
Compound (SMILES): O=C(Nc1ccc2c(c1)CCCC2)c1cc2[nH]ccc2cc1Cl
InChIKey: WZGGPKSDOLMJTM-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 324.81, ALogP 4.95, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): CN1C[C@H](F)C[C@@H](Nc2nnc(-c3ccc(C(F)(F)F)cc3O)c3ccnn23)C1
InChIKey: WOEKNFKFQPOUCT-VXGBXAGGSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 410.38, ALogP 2.97, HBA 7, HBD 2, PSA 78.58, QED 0.65
Compound (SMILES): COc1ccc(CCc2cc(O)cc(OCC3CCCCO3)n2)c(OC)c1
InChIKey: FRHGQJVAMZBMSV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 373.45, ALogP 3.54, HBA 6, HBD 1, PSA 70.04, QED 0.76
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](C(C)C)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2Cc2c[nH]cn2)cc1
InChIKey: JWWFFXVZAYJBNW-VDYROPKHSA-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 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 759.11, ALogP 4.25, HBA 6, HBD 6, PSA 151.93, QED 0.11
Compound (SMILES): C=C1C(=O)OCC1C(O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIKey: PWGAYTRLWYGXHH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.39, ALogP 1.8, HBA 6, HBD 1, PSA 85.6, QED 0.67
Compound (SMILES): O=C([S-])Cc1ccccc1Nc1c(Cl)cccc1Cl.[Na+]
InChIKey: ORPCBOZCCAFBDH-UHFFFAOYSA-M
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha production using arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 312.22, ALogP 4.74, HBA 2, HBD 2, PSA 29.1, QED 0.8
Compound (SMILES): O=C(O)c1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: DGDPABAKVCEIJE-XCVCLJGOSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 268.27, ALogP 2.99, HBA 3, HBD 2, PSA 74.6, QED 0.66
Compound (SMILES): COc1cc2c(Nc3cccc(OC)c3F)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: GCEBODNQXOMAIF-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild-type BCR-ABL1 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 481.53, ALogP 3.56, HBA 9, HBD 1, PSA 92.11, QED 0.46
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)C2=COc3ccc(Br)cc3C=C2)n1
InChIKey: ITPKDYAMHDVIRI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 406.26, ALogP 3.36, HBA 6, HBD 1, PSA 81.18, QED 0.84
Compound (SMILES): Cl.O=S(=O)(C1CCCCC1)n1ncc2cc(-n3cc(CN[C@@H]4C[C@H]4c4ccc(F)c(F)c4)nn3)ccc21
InChIKey: BTPISWZMXJUTMA-NXCGSPNESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 512.59, ALogP 4.05, HBA 8, HBD 1, PSA 94.7, QED 0.4
Compound (SMILES): O=C1CC(=O)N(c2ccc(NS(=O)(=O)Cc3c(F)cccc3Cl)cc2)c2ccc3ccccc3c2N1
InChIKey: YKJOEDZUUQGITM-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor overexpressed in human 1321N1 cells assessed as inhibition of ATP-induced calcium responses by Fluo-4 AM/Ca2+ Flux assay
Measurement: IC50 = 107.15 nM (pChEMBL 6.96999979019165)
Descriptors: MW 523.97, ALogP 5.58, HBA 4, HBD 2, PSA 95.58, QED 0.33
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(COc2ccc(C3=CCC(C(=O)NCCO)CC3)cc2)CC1
InChIKey: DUMMSIHBEVUGBE-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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 458.6, ALogP 4, HBA 5, HBD 2, PSA 88.1, QED 0.64
Compound (SMILES): C=Cc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(CO)c1
InChIKey: ZTFLIKNYRIUTPY-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 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 471.62, ALogP 4.55, HBA 5, HBD 1, PSA 76.07, QED 0.61
Compound (SMILES): [2H]C([2H])([2H])N1CCC[C@@H]1C([2H])([2H])N1CCc2ccc(OC)cc21
InChIKey: ZCZFQTFYJSSYIC-XGQALYBRSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-Hydroxy-DPAT from human 5-HT-1A receptor incubated for 90 mins by microbeta2 microplate counter based radioligand binding assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 246.35, ALogP 2.15, HBA 3, HBD 0, PSA 15.71, QED 0.81
Compound (SMILES): COc1nc(-c2cccc(-c3ccccc3)c2C)ccc1CNCCCCCC(=O)Nc1ccccc1N
InChIKey: XLWBRVPIBRPCJA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 508.67, ALogP 6.6, HBA 5, HBD 3, PSA 89.27, QED 0.15
Compound (SMILES): C#CCOc1ccc(C(=O)/C=C/c2cc(C(=O)O)ccc2O)cc1
InChIKey: RTBPEGISGIHDDJ-WEVVVXLNSA-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 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 322.32, ALogP 3, HBA 4, HBD 2, PSA 83.83, QED 0.49
Compound (SMILES): NC(=O)N1CCC(CNc2cc(C(F)(F)F)nc3ccc(Cl)cc23)(c2ccc(F)cn2)C1
InChIKey: KIOWLTJIXUKRBR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Inhibition of human MRGPRX2 expressed in CHO-K1 cells assessed as Ca2+ release incubated for 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 467.85, ALogP 4.58, HBA 4, HBD 2, PSA 84.14, QED 0.55
Compound (SMILES): COc1nn(C)cc1Nc1ncc2c(C)cc(=O)n(C3CCCC3)c2n1
InChIKey: CAFCEVVQEVDSSP-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 354.41, ALogP 2.7, HBA 8, HBD 1, PSA 86.86, QED 0.78
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(Cc5ccc6cn[nH]c6c5F)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: WMAFEKRDPQZATM-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 46.76 nM (pChEMBL 7.329999923706055)
Descriptors: MW 571.61, ALogP 3.96, HBA 9, HBD 2, PSA 131.28, QED 0.27
Compound (SMILES): C=C1C(=O)OCC1C(O)c1cn(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c2ccc(Cl)cc12
InChIKey: QITFIEMCYGBARQ-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) extracted from Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate in presence of FAC by Amplex Red assay
Measurement: IC50 = 1458 nM (pChEMBL 5.840000152587891)
Descriptors: MW 485.87, ALogP 4.31, HBA 6, HBD 1, PSA 85.6, QED 0.44
Compound (SMILES): Cc1oc(-c2ccc(F)c(C(F)(F)F)c2)cc1C(=O)Nc1nc(CN2CCOCC2)ns1
InChIKey: OGCHYNHMWGVRFB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 470.45, ALogP 4.35, HBA 7, HBD 1, PSA 80.49, QED 0.56
Compound (SMILES): CC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: PLBCFQQWNPMSOW-CMHXLWDHSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) pre-incubated for 20 min followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 10.52 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1245.49
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(-c4c(Cl)ccnc4Cl)c(F)cc3F)n(-c3ccncn3)c2C1
InChIKey: HUNMSOUQNGRQCY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 499.31, ALogP 5, HBA 6, HBD 0, PSA 76.8, QED 0.29
Compound (SMILES): CCNNC(=O)c1cc(F)c(Cn2c3ccccc3c3ccccc32)cc1F
InChIKey: SKTUJHKCFFCXLH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 5670 nM (pChEMBL 5.25)
Descriptors: MW 379.41, ALogP 4.38, HBA 3, HBD 2, PSA 46.06, QED 0.51
Compound (SMILES): CC1(F)CN(C(=O)Cn2cnc3scc(-c4ccc(F)c(Br)c4)c3c2=O)C1
InChIKey: RUAAQIWSIORIRJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 454.3, ALogP 3.6, HBA 5, HBD 0, PSA 55.2, QED 0.61