lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(C(c1ccccc1)N1C(=O)CCC1=O)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NKTZXNLNNAEWGF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced increase in intracellular Ca2+ level
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 445.44, ALogP 3.24, HBA 4, HBD 0, PSA 60.93, QED 0.68
Compound (SMILES): Cc1cc(Nc2ccc(C(=O)N3CCCCC3)cc2)n2nc(-c3cccnc3)nc2n1
InChIKey: SUPMLHMLAXOTMO-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human recombinant CES2 activity assessed as fluorescence of the AP product using Benz-AP as substrate
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 413.49, ALogP 3.86, HBA 7, HBD 1, PSA 88.31, QED 0.55
Compound (SMILES): c1nc(N2CCOCC2)c2cc(-c3ccc(CN4CCOCC4)cc3)[nH]c2n1
InChIKey: OHUONWFTNNBSGE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 379.46, ALogP 2.29, HBA 6, HBD 1, PSA 66.51, QED 0.75
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(CCO)CC4)cc3)nc2n1-c1cccc(-c2cnccn2)n1
InChIKey: OTQUDEWPMCZIKI-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 550.63, ALogP 2.48, HBA 12, HBD 2, PSA 130.12, QED 0.26
Compound (SMILES): [2H]C([2H])([2H])C([2H])(n1cnnc1-c1cccc(NC(=O)c2cc(-n3cnc(C4CC4)c3)c(C)cc2F)n1)C([2H])([2H])[2H]
InChIKey: YIDDLAAKOYYGJG-HSNISVEUSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 445.5, ALogP 4.68, HBA 7, HBD 1, PSA 90.52, QED 0.47
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(C(F)(F)F)c3)[C@@H](C)C2)cc1[N+](=O)[O-]
InChIKey: XXDJSCKEZVECTM-QJFJEURWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 527.52, ALogP 3.64, HBA 7, HBD 0, PSA 116.05, QED 0.23
Compound (SMILES): COc1cc(OC)cc(-c2ccc3nc(Sc4ccnc(F)n4)ncc3c2)c1
InChIKey: PMPJFIKAHORDML-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 residues) expressed in Escherichia coli BL21 (DE3) using CSox as substrate incubated for 240 mins in presence of ATP by hotspot assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 394.43, ALogP 4.39, HBA 7, HBD 0, PSA 70.02, QED 0.37
Compound (SMILES): Cn1cnc2c(Nc3cc(N)ncn3)cc(NC(C3CC3)C(F)(F)F)nc21
InChIKey: UXQRKLKOTWVRMI-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.36, ALogP 2.84, HBA 8, HBD 3, PSA 106.57, QED 0.63
Compound (SMILES): CCCCCOC(=O)ONC(=O)CCc1ccccc1
InChIKey: FJCGACZCHZHULS-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 4720 nM (pChEMBL 5.329999923706055)
Descriptors: MW 279.34, ALogP 2.99, HBA 4, HBD 1, PSA 64.63, QED 0.47
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)cc1)cn2C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CCCCC4)cc3)C2)CC1
InChIKey: ZLVOKDNPHNGLID-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 602.78, ALogP 5.7, HBA 8, HBD 1, PSA 97.35, QED 0.29
Compound (SMILES): C[C@H](CCC[C@H](C)C(=O)NS(=O)(=O)N(C)C)[C@H]1CC[C@H]2C3=CC[C@H]4CC(=O)CC[C@]4(C)C3CC[C@]12C
InChIKey: OGANGWWIEADRFA-SUAFBACZSA-N
Target: Nuclear hormone receptor isoform A (SINGLE PROTEIN), Strongyloides stercoralis
UniProt: A0A0K0EQJ4
Assay: Agonist activity at GST-tagged Strongyloides stercoralis DAF-12 LBD incubated for 0.5 hrs in presence of biotinylated SRC1 and SRC2 by Alphascreen assay
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 520.78, ALogP 5.5, HBA 4, HBD 1, PSA 83.55, QED 0.43
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CC3(CC(CN4CCCC4c4ccccc4C4CC4)C3)C2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: ASUKKSOJMDBKGX-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 846.02, ALogP 8.15, HBA 11, HBD 3, PSA 172.03, QED 0.07
Compound (SMILES): Cc1cc(C)cc(Oc2ccc3nc4c(c(N)c3c2)CCC4)c1.Cl
InChIKey: JDHCQMWOJIKDFO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by spectrophotometric Ellman's method
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 304.39, ALogP 4.71, HBA 3, HBD 1, PSA 48.14, QED 0.75
Compound (SMILES): O=C(CCN1CCOCC1)Nc1ccc(-c2nc3cc(Cl)ccc3o2)cc1
InChIKey: YUAYKEBADVSFNL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (unknown origin)
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.85, ALogP 3.81, HBA 5, HBD 1, PSA 67.6, QED 0.72
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(C(F)(F)F)cc3COC[C@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: YVBPGOOUQLTDER-XJKSGUPXSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) incubated for 1 hr by chemiluminescence based microplate reader assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 564.49, ALogP 2.66, HBA 8, HBD 2, PSA 112.68, QED 0.39
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1nc(N)ncc1F)c1nccs1
InChIKey: JLVYDEFCMFWPOE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 385.43, ALogP 1.65, HBA 9, HBD 2, PSA 105.98, QED 0.65
Compound (SMILES): COc1ccc(OCC(=O)c2ccc(O)cc2)cc1
InChIKey: CHISKVANJLBATG-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 258.27, ALogP 2.66, HBA 4, HBD 1, PSA 55.76, QED 0.84
Compound (SMILES): CC(C)COC(=O)ONC(=O)CCCc1ccccc1
InChIKey: BJDHBJUPJIJNAM-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of recombinant NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using meropenem as substrate by spectrometric analysis
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 279.34, ALogP 2.85, HBA 4, HBD 1, PSA 64.63, QED 0.64
Compound (SMILES): C[C@](O)(CN1CC2CC(C1)N2c1ccc(C#N)cc1F)C(=O)Nc1cnc(C#N)c(Cl)c1
InChIKey: ABZOXHXPRJNBBO-LGHDPPOTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 454.89, ALogP 2.27, HBA 7, HBD 2, PSA 116.28, QED 0.71
Compound (SMILES): CNc1ccccc1[C@H]1C[C@@]23CC[C@]1(OC)[C@@H]1Oc4c(OC)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: IEGQKPLLXDFDTG-RRRALXMPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 486.66, ALogP 5.13, HBA 5, HBD 1, PSA 42.96, QED 0.61
Compound (SMILES): CCN1C[C@]2(COC(=O)c3ccccc3N3C(=O)C[C@H](C)C3=O)CC[C@H](OC)C34C1C(O)([C@@H](OC)[C@@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@@H]4[C@@H]1[C@H]2OC
InChIKey: XLTANAWLDBYGFU-NVHLIWNBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in HEK293 cells assessed as inhibition of nicotine induced calcium flux preincubated for 10 mins followed by nicotine addition and measured for 5 mins by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): O=C(NO)c1ccc(Cn2c3c(c4cc(F)ccc42)C(=O)C(CN2CCOCC2)CC3)cc1
InChIKey: FMSIPPLGBUEFFU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human recombinant HDAC6 expressed in Spodoptera frugiperda incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 451.5, ALogP 3.03, HBA 6, HBD 2, PSA 83.8, QED 0.46
Compound (SMILES): C#Cc1ccc(C(=O)Nc2cc(C(=O)O)sc2Oc2ccc(C)nc2)cc1
InChIKey: LCJJPGZZAZHUOV-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 378.41, ALogP 4.18, HBA 5, HBD 2, PSA 88.52, QED 0.65
Compound (SMILES): O=C(COc1ccc(Cl)cc1Cl)c1ccc(O)cc1
InChIKey: IFUJGPXTKZEJCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 51286.14 nM (pChEMBL 4.289999961853027)
Descriptors: MW 297.14, ALogP 3.96, HBA 3, HBD 1, PSA 46.53, QED 0.87
Compound (SMILES): CCCNNC(=O)c1ccc(Nc2nccc(N(C)c3ccc4c(C)n(C)cc4c3)n2)cc1
InChIKey: QIAFMKQJWAZOHG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 443.56, ALogP 4.43, HBA 7, HBD 3, PSA 87.11, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C(Sc2nc3cc(Cl)ccc3[nH]2)c2ccccc2)cc1
InChIKey: PRZGDSBHHYBZBO-UHFFFAOYSA-N
Target: NAD-dependent protein lipoamidase sirtuin-4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E7
Assay: Inhibition of N-terminal His-tagged recombinant human Sirt4 (25 to 314 residues) expressed in Escherichia coli CodonPlus(DE3) cells using Fluo-HMG-Lys as substrate preincubated for 20 mins followed by NAM addition and measured after 45 mins in presence of NAD+ by fluorescence based assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 472.98, ALogP 4.34, HBA 5, HBD 3, PSA 117.94, QED 0.36
Compound (SMILES): CN(Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1)Cc1cccnc1
InChIKey: JQXGILULPQSOFX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE expressed in HEK293 cells using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 416.48, ALogP 3.89, HBA 6, HBD 1, PSA 75.8, QED 0.44
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCOCC1
InChIKey: XDEASPYOGAGVEP-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Agonist activity at HIF-2alpha in human 786-0 cells assessed as increase in VEGF secretion incubated for 20 hrs by ELISA
Measurement: EC50 = 9860 nM (pChEMBL 5.010000228881836)
Descriptors: MW 306.75, ALogP 2.78, HBA 4, HBD 0, PSA 55.57, QED 0.86
Compound (SMILES): CN(CC1CCCCC1)c1ncnc2[nH]c(C3=CCCCC3)cc12
InChIKey: UOXRVVRFODOLDI-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 324.47, ALogP 4.93, HBA 3, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): CCOc1cc(-c2ccc(F)c(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: JMKKRPPJASCQNX-PSDQKFAYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 855.02, ALogP 7.48, HBA 7, HBD 4, PSA 144.09, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)NC(C)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: BACFFCBYCPCVFH-XCGNDVGGSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of biotinylated BH3 peptide from N-terminal His6-tagged human Mcl-1 ligand binding domain (172 to 323 residues) expressed in Escherichia coli BL21(DE3) gold pLysS cells preincubated with protein for 2 hrs followed by incubation with BH3 peptide for 2 hrs by DELFIA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 1755
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIKey: XZWYTXMRWQJBGX-VXBMVYAYSA-N
Target: Methylcytosine dioxygenase TET1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NFU7
Assay: Inhibition of N-terminal 3xFlag-tagged recombinant human TET1 catalytic domain (E1418 to V2136 residues) expressed in baculovirus infected Sf9 cells using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 30 mins by Alphascreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1012.98
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(N)n1
InChIKey: LLISNLCESBAQMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 518, ALogP 5.83, HBA 7, HBD 2, PSA 120.09, QED 0.29
Compound (SMILES): c1ccc(CCCNCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: GSQIMVNNPSFULM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 331.46, ALogP 4.99, HBA 2, HBD 1, PSA 21.26, QED 0.56
Compound (SMILES): Cc1ccc(C(C)C)c(OCc2cn(CCCCCOc3cc(=O)oc4ccccc34)nn2)c1
InChIKey: ZJVWKRPJXXOULK-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 = 57290 nM (pChEMBL 4.239999771118164)
Descriptors: MW 461.56, ALogP 5.64, HBA 7, HBD 0, PSA 79.38, QED 0.21
Compound (SMILES): NS(=O)(=O)c1ccc(CN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: LDKZSEHLTPVTOO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 60.2 nM (pChEMBL 7.21999979019165)
Descriptors: MW 569.46, ALogP 2.95, HBA 6, HBD 2, PSA 144.07, QED 0.38
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1N1CCOCC1)NC(=O)C2=C(C)C
InChIKey: YVSVMJAYJDNCLC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 443.53, ALogP 3.08, HBA 6, HBD 2, PSA 96.97, QED 0.69
Compound (SMILES): COc1cccc(/C=C2\SC(=O)N(Cc3cccc([N+](=O)[O-])c3)C2=O)c1OC
InChIKey: FFMCRDMZHILBGE-YBEGLDIGSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic Alpha-amylase using starch as substrate preincubated for 10 mins followed by substrate addition and measured after 15 mins by Bio-rad microplate reader analysis
Measurement: IC50 = 79130 nM (pChEMBL 4.099999904632568)
Descriptors: MW 400.41, ALogP 3.85, HBA 7, HBD 0, PSA 98.98, QED 0.41
Compound (SMILES): Cc1ccoc1C(=O)N1CCCN(C(=O)c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)CC1
InChIKey: JZZBOIWHASQFJJ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 22.83 nM (pChEMBL 7.639999866485596)
Descriptors: MW 471.52, ALogP 3.22, HBA 5, HBD 2, PSA 125.53, QED 0.47
Compound (SMILES): COc1ccc2c(c1)/C(=C1\C(=O)Nc3ccccc31)C(=O)N2CCCCCCCC(=O)O
InChIKey: PDIUJKDOGTWHTG-GHVJWSGMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease expressed in Escherichia coli BL21 DE3 expression cells using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 10 to 15 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 434.49, ALogP 4.33, HBA 4, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1sc(Nc2ccc(F)c(Cl)c2)nc1C
InChIKey: QFWUVBSOAYSYIE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Positive allosteric modulation of human alpha7 nAChR expressed in xenopus laevis oocytes assessed as increase in acetylcholine induced channel current amplitude at -90 mV holding potential measured after 24 to 72 hrs by two-electrode voltage clamp recording method
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 389.88, ALogP 5.86, HBA 4, HBD 2, PSA 54.02, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(-c3ccccc3)cc2-c2ccccc2O)cc1
InChIKey: NYMUYQFFJVIVSX-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP-2 incubated for 5 mins
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 391.45, ALogP 3.56, HBA 5, HBD 2, PSA 98.21, QED 0.56
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)On3nnc4ccccc43)CC[C@]3(C)[C@H](C[C@@H](O)[C@@H]4[C@@]5(C)C(CC(=O)OCC)OC(C)(C)C5CC[C@]43C)[C@@H]12
InChIKey: OKKFNFHWKYEGHQ-SNCABIJNSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of N-terminal his-tagged human ASK1 (649 to 946 residues) expressed in Escherichia coli using [gamma-32p]ATP as substrate by liquid scintillation counting analysis
Measurement: IC50 = 5.08 nM (pChEMBL 8.289999961853027)
Descriptors: MW 647.86, ALogP 6.33, HBA 9, HBD 1, PSA 112.77, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccc(F)c(Cl)c2)cc1)C(N)=O)C(C)(C)C
InChIKey: GUKNUEUZZWTGKC-OUJCMCIWSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 561.05, ALogP 2.17, HBA 5, HBD 4, PSA 141.83, QED 0.39
Compound (SMILES): CC1=C(NCc2ccc(C(=O)Nc3ccccc3N)cc2)C(=O)c2ccccc2C1=O
InChIKey: WLPAYJCCUAJKHG-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant HDAC2 using aminoluciferin-conjugated histone 4 derived acetylated lysine peptide as substrate incubated for 30 mins by bio-luminogenic assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 411.46, ALogP 3.96, HBA 5, HBD 3, PSA 101.29, QED 0.55
Compound (SMILES): NCC(=O)NCCCCCCn1ccc(-c2ccccc2)n1
InChIKey: BRODOXNSJBBCDX-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Bos taurus
UniProt: Q9TTK6
Assay: Inhibition of bovine plasma VAP-1 using 6-(5-Pheny1-2H-tetrazol-2-yl)hexan-1-amine as substrate preincubated with enzyme for 15 mins followed by substrate addition measured after 30 mins by UV-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.41, ALogP 2.19, HBA 4, HBD 2, PSA 72.94, QED 0.7
Compound (SMILES): O=C(Nc1ncc([N+](=O)[O-])s1)c1cccc(-c2ccccn2)n1
InChIKey: UQIHIFJLHVPGPK-UHFFFAOYSA-N
Target: tRNA (cytosine(34)-C(5))-methyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H649
Assay: Binding affinity to recombinant full-length Flag-tagged NSUN3 (unknown origin) expressed in baculovirus expression system by MST assay
Measurement: Kd = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 327.33, ALogP 2.76, HBA 7, HBD 1, PSA 110.91, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2cc(-c3ccccc3O)n[nH]2)cc1
InChIKey: GUEJZWXGBCRYON-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by stopped-flow CO2 hydrase assay method
Measurement: Ki = 31.5 nM (pChEMBL 7.5)
Descriptors: MW 386.43, ALogP 1.4, HBA 5, HBD 4, PSA 138.17, QED 0.51
Compound (SMILES): N#Cc1ncc2cc(COc3ccc(C(=O)NCc4cccnc4)cc3)n(CCC3CCCCC3)c2n1
InChIKey: GCWGKOCPENDNLZ-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of N-terminal His-tagged human NAMPT
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 494.6, ALogP 5.18, HBA 7, HBD 1, PSA 105.72, QED 0.34
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: UCZYGIOWULGKMQ-GDAVRZBZSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human AMY3R complex of CTR/RAMP3 expressed in Baby hamster kidney cells incubated for 3 hrs followed by medium replacement without compound measured after 30 mins by luciferase reporter assay
Measurement: EC50 = 0.319 nM (pChEMBL 9.5)
Descriptors: MW 3971.41
Compound (SMILES): COc1c(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cccc1C(=O)NCCO
InChIKey: JBCXXUVFXLIXHW-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at wildtype human GPR52 transfected in HEK293 cells assessed as increase in cAMP level incubated for 15 mins by microbeta2 microplate counter based Glosensor assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 445.44, ALogP 4.17, HBA 5, HBD 3, PSA 83.48, QED 0.48
Compound (SMILES): CC(C)(C)OC(=O)N1CCC2N=C(NC(=O)c3ccc(C(=O)NCCCOCCOCCOCCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)SC2C1
InChIKey: YQOHYTXKTLRHMU-UHFFFAOYSA-N
Target: Protein Aster-A (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CP6
Assay: Binding affinity to aster A (unknown origin) assessed as change in fluorescence intensity
Measurement: Kd = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 863.99, ALogP 2.97, HBA 14, HBD 4, PSA 223.37, QED 0.13
Compound (SMILES): COc1nn2cc(-c3cc4ccc5c(c4o3)OC(COc3ccc(F)cc3)CO5)nc2s1
InChIKey: RBFSJRLVUDQWIG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK293 cells by whole cell patch clamp assay
Measurement: IC50 = 21610 nM (pChEMBL 4.670000076293945)
Descriptors: MW 453.45, ALogP 4.57, HBA 9, HBD 0, PSA 80.25, QED 0.39
Compound (SMILES): O=C(NO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O
InChIKey: VFQAKQZKOBLFCE-AIHAYLRMSA-N
Target: Phosphoheptose isomerase (SINGLE PROTEIN), Burkholderia pseudomallei (strain K96243)
UniProt: Q93UJ2
Assay: Inhibition of Burkholderia pseudomallei K96243 GMHA expressed in Escherichia coli BL21 (DE3) cells using sedoheptulose-7-phosphate as substrate preincubated for 30 mins followed by substrate and ATP addition measured after 30 mins by luminescence based analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 291.15, ALogP -3.96, HBA 8, HBD 8, PSA 197.01, QED 0.13
Compound (SMILES): O=C1NCc2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)cc21
InChIKey: SSQQNISGXARUDZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 6.29 nM (pChEMBL 8.199999809265137)
Descriptors: MW 392.42, ALogP 3.17, HBA 6, HBD 1, PSA 85.07, QED 0.51
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(NC(=O)NC(CO)CO)CC[C@]3(C)CC[C@]12C
InChIKey: YVIMDVBOSZUIGT-JSJVQHDDSA-N
Target: Peroxiredoxin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06830
Assay: Inhibition of recombinant PRDX1 (unknown origin) using H2O2 as substrate preincubated for 0.5 hrs followed by substrate addition by TRX-TrxR-NADPH coupling assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 538.73, ALogP 5.02, HBA 5, HBD 5, PSA 118.89, QED 0.34
Compound (SMILES): CNC[C@H](O)CN(C)Cc1ccccc1OCc1ccc(-c2nccs2)c(Cl)c1
InChIKey: UMKLFWMQTDMELK-SFHVURJKSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 60 mins by AlphaLISA assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 431.99, ALogP 4.05, HBA 6, HBD 2, PSA 57.62, QED 0.51
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)Nc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)CC1
InChIKey: HGYYXDPUEOZNCE-HKBWDPEPSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of sQC (unknown origin) expressed in Escherichia coli Transetta (DE3) assessed as N-terminal pyroglutamate formation using fluorescent substrate H-Gln-AMC incubated for 12 hrs by microplate reader
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 415.5, ALogP 3.76, HBA 4, HBD 4, PSA 112.9, QED 0.49
Compound (SMILES): CCOc1cccnc1Cc1ccc([C@H](F)C(=O)N[C@H](c2ccc(C)cc2)[C@@H](C)C(=O)O)cc1
InChIKey: BFXQKBUFKIVUSI-YWWLGCSWSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to biotinylated Keap1 Kelch domain (unknown origin) by SPR method
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 464.54, ALogP 4.97, HBA 4, HBD 2, PSA 88.52, QED 0.44
Compound (SMILES): O=C(COc1ccc(Br)cc1F)c1cc(F)c(O)c(F)c1
InChIKey: LEYOSCNUWPITBO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 incubated for 24 hrs in presence of LSP4-2022 by IP-one HTRF assay
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.11, ALogP 3.83, HBA 3, HBD 1, PSA 46.53, QED 0.84
Compound (SMILES): O=C(c1cc(=O)[nH]c2ccccc12)N1CCC(Nc2ccc(Cl)c(Cl)c2)C1
InChIKey: JGQIDNYYIXPGHF-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 8328.3 nM (pChEMBL 5.079999923706055)
Descriptors: MW 402.28, ALogP 4.16, HBA 3, HBD 2, PSA 65.2, QED 0.69
Compound (SMILES): O=C(NCC1CCOCC1)Nc1cccc(/C=C/c2ccc3c(c2)OCO3)c1
InChIKey: CAIDRPPJVIBMBC-SNAWJCMRSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by LC-MS analysis
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 380.44, ALogP 4.13, HBA 4, HBD 2, PSA 68.82, QED 0.77
Compound (SMILES): CC(C)C[C@@H](N)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)c(C#N)c1
InChIKey: WXJCDFVRJCEWGF-GOSISDBHSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 347.42, ALogP 3.41, HBA 4, HBD 3, PSA 107.59, QED 0.66
Compound (SMILES): CCOc1cc(C#Cc2cc(C)cc(C)c2)cc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: XBQQKLBXMUFUJM-SMOXYRLYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (172-327) (unknown origin) using BIOTIN-AHXGQVGRQLAIIGDDINR-amide peptide by TR-FRET based BAK peptide displacement assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 875.08, ALogP 7.38, HBA 7, HBD 4, PSA 144.09, QED 0.14
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc(N)nc4)c3)cc2C(F)(F)F)CC1
InChIKey: WXTPIRWETKOHAO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged wild type RET (unknown origin) expressed in Sf9 cells
Measurement: IC50 = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 495.51, ALogP 2.87, HBA 7, HBD 2, PSA 100.27, QED 0.54
Compound (SMILES): O=C(Nc1ccc(C2NCCc3c2[nH]c2ccccc32)cc1)c1ccccc1
InChIKey: OAWVKIQYQFVTIA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) by radiometric-based scintillation proximity assay
Measurement: IC50 = 74500 nM (pChEMBL 4.130000114440918)
Descriptors: MW 367.45, ALogP 4.66, HBA 2, HBD 3, PSA 56.92, QED 0.49
Compound (SMILES): CCCNNC(=O)c1ccc(N2CCN(C)CC2)cc1
InChIKey: KBNQDACHNKIYHV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 complexed with deacetylase activation domain of NCOR2 measured after 30 mins incubation by HDAC-Glo I/II assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 276.38, ALogP 1.08, HBA 4, HBD 2, PSA 47.61, QED 0.62
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N1CC[C@H](O)C1
InChIKey: JWRDCAOHIWONRC-NRFANRHFSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2743 nM (pChEMBL 5.559999942779541)
Descriptors: MW 505.62, ALogP 3.69, HBA 7, HBD 3, PSA 104.03, QED 0.45
Compound (SMILES): CCCCCCCCCCn1nc(C(=O)NO)cc1-c1ccccc1
InChIKey: USUANMRKNZNTLW-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of human recombinant ASM (His62 to Pro628 residues) using HMU-PC as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 343.47, ALogP 4.81, HBA 4, HBD 2, PSA 67.15, QED 0.35
Compound (SMILES): Cc1nn(C(C)c2nn(-c3ccccn3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: SJULXLLAASGNJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate measured after 1 hrs in presence of by ADP-Glo Kinase assay
Measurement: IC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 404.87, ALogP 3.71, HBA 8, HBD 1, PSA 100.33, QED 0.49
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cccc3[nH]ccc23)nc2c1CS(=O)(=O)C2
InChIKey: RQDLXGQTUZSTCZ-GFCCVEGCSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 384.46, ALogP 2.28, HBA 6, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): CC[C@@H](C)c1cc2c(n(-c3ccc(=O)n(CC(=O)O)c3)c1=O)CN(C(=O)OCCOC)CC2
InChIKey: XFTKAVIYFGOXSI-OAHLLOKOSA-N
Target: Kelch domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2U9
Assay: Binding affinity to KLHDC2 (unknown origin)
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 459.5, ALogP 1.74, HBA 8, HBD 1, PSA 120.07, QED 0.6
Compound (SMILES): Cn1cc(CNCc2cccc3ccccc23)c2cc(C(=O)Nc3ccc(F)cc3)ccc21
InChIKey: LJCBIGMPINFTBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 437.52, ALogP 6.01, HBA 3, HBD 2, PSA 46.06, QED 0.34
Compound (SMILES): O=c1nc(NCc2cccc(Br)c2)[nH]c2c1CN(Cc1ccccc1)CC2
InChIKey: RAHXMGGCKULIIX-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.33, ALogP 3.7, HBA 4, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): C=CC(=O)N1C[C@@H](n2nc(C#Cc3ccc4c(c3)nc(C(F)(F)F)n4C3CC3)c(C(N)=O)c2NC)C[C@@H]1COC
InChIKey: HXZKZGJKVZUSRL-ZWKOTPCHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using 5-FAM-KKKKEEIYFFF-CONH2 peptide as fluorogenic substrate incubated for 80 mins in presence of ATP by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 555.56, ALogP 3.1, HBA 8, HBD 2, PSA 120.3, QED 0.34
Compound (SMILES): COc1ccc(Oc2cnc(N)nc2N)cc1-c1ccc(OC(F)(F)F)cc1
InChIKey: TWRFGEXLTYKCDX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR expressed in Escherichia coli BL21 (DE3) using DHF as substrate preincubated for 10 mins followed by substrate addition measured for 10 mins in presence of NADPH by spectrophotometry
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.34, ALogP 4.01, HBA 7, HBD 2, PSA 105.51, QED 0.68
Compound (SMILES): CNCC1(COc2cc3c(N[C@H](C)c4cc(N)cc(C(F)(F)F)c4)nc(C)nc3cc2OC)CC1
InChIKey: FHZZXSKTEWEEBO-CQSZACIVSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.54, ALogP 5.1, HBA 7, HBD 3, PSA 94.32, QED 0.36
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(-c4cnnn4CCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)c3)oc12
InChIKey: DTIKWHQPZZTVNN-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) by EROD assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 785.81, ALogP 5.94, HBA 13, HBD 1, PSA 181.39, QED 0.08
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1cc(NC(=O)c2cc(C)cc(C)c2OC)cc(B(O)O)c1)C1CCCCC1
InChIKey: XNRLMLGEMQLRMX-JOCHJYFZSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13370
Assay: Inhibition of full-length PDE3B (M1 to E1112 residues) (unknown origin) using FAM-cAMP as substrate incubated for 120 mins by TR-FRET IMAP assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 495.39
Compound (SMILES): CCN1CCN(c2ccc(-c3cnc4ccc(/C=C5\SC(=O)NC5=O)nn34)cc2F)CC1
InChIKey: PUCCPIPNBMSAGL-UNOMPAQXSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by FRET based Z-LYTE kinase assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.52, ALogP 3, HBA 8, HBD 1, PSA 82.84, QED 0.61
Compound (SMILES): O=C(N/N=C/c1ccc(O)cc1)c1c[nH]c2ccccc12
InChIKey: AHEHPJRRWPVVQK-GIJQJNRQSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase
Measurement: IC50 = 27980 nM (pChEMBL 4.550000190734863)
Descriptors: MW 279.3, ALogP 2.64, HBA 3, HBD 3, PSA 77.48, QED 0.51
Compound (SMILES): CC1(N)CCN(C(=O)c2ccc(Sc3cccc(Cl)c3Cl)o2)CC1
InChIKey: QIRSWHWANMQORU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of full length 6His-tagged wild type recombinant human SHP2 transfected in Escherichia coli BL21 Star (DE3) cells using DiFMUP as substrate preincubated for 40 mins in presence of bisphosphorylated IRS-1 peptide followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.32, ALogP 4.69, HBA 4, HBD 1, PSA 59.47, QED 0.83
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccccc4F)s3)cc2)S1
InChIKey: KDTXHPVHUFSAHW-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 472.55, ALogP 4.55, HBA 8, HBD 2, PSA 101.05, QED 0.31
Compound (SMILES): Cc1c(COc2ccc3c(n2)CCN(CCO)C3)cccc1-c1ccccc1F
InChIKey: PGAHAINXQFNGGD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction by HTRF analysis
Measurement: IC50 = 169.55 nM (pChEMBL 6.769999980926514)
Descriptors: MW 392.47, ALogP 4.13, HBA 4, HBD 1, PSA 45.59, QED 0.69
Compound (SMILES): Oc1ccc(CCC2CCC(c3ccc(O)cc3)CO2)cc1
InChIKey: CZAHCAZTHZRDDI-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX expressed in Escherichia coli BL21(DE3) using arachidonic acid as substrate preincubated with compound for 15 mins followed by substrate and CaCl2 addition measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.38, ALogP 3.99, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): O=C(c1ccc(-c2ccc3ncc(-c4ccc(-c5ccccn5)cc4)n3c2)cc1)N1CCOCC1
InChIKey: SZNGEDFUMBLMIN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant MNK1 (unknown origin) using TATKSGSTTKNR as substrate preincubated for 15 mins followed by ATP addition and measured after 1 hr by ADP-glo kinase assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 460.54, ALogP 5.2, HBA 5, HBD 0, PSA 59.73, QED 0.37
Compound (SMILES): C[Si](C)(C)n1c(=S)c(=P(c2ccccc2)(c2ccccc2)c2ccccc2)/c1=N/c1ccccc1
InChIKey: MXXBWRVPODLHFU-YCNYHXFESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant MMP-2 (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 508.7
Compound (SMILES): O=C(COc1ccc(Br)cc1Br)c1ccc(O)cc1
InChIKey: CJDBAEHDFVFFNU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Antagonist activity against LSP4-202-induced rat mGlu7 activation transfected in HEK293 cells co-transfected with chimeric Gqi9 assessed as decrease in LSP4-202 potency by measuring LSP4-202 pEC50 incubated for 24 hrs by IP-one HTRF assay
Measurement: EC50 = 47863.01 nM (pChEMBL 4.320000171661377)
Descriptors: MW 386.04, ALogP 4.18, HBA 3, HBD 1, PSA 46.53, QED 0.8
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(c2ccc3c(OCCn4nc(-c5ccc(C(F)(F)F)cc5)ccc4=O)ccnc3c2)CC1
InChIKey: NODSDFXLBFVPOD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using histone as substrate incubated for 45 mins by absorbance based analysis
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 775.76, ALogP 6.49, HBA 9, HBD 1, PSA 126.31, QED 0.17
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: ZKPQYJXIOXCEOR-LHDBHILBSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1 receptor expressed in HEK293 cells assessed as cAMP level measured after 60 mins by HTRF based assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 3576.92
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1[N+](=O)[O-]
InChIKey: KDKNNOZRVILZDK-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 513.49, ALogP 3.25, HBA 7, HBD 0, PSA 116.05, QED 0.24
Compound (SMILES): Cc1ccc(C(C)C)cc1OCc1cn(CCCCOc2cc(=O)oc3ccccc23)nn1
InChIKey: VGHWSGITZCVGKQ-UHFFFAOYSA-N
Target: Alpha-amylase (SINGLE PROTEIN), Sus scrofa domesticus
UniProt: Q7M328
Assay: Inhibition of porcine pancreatic alpha-amylase using pNPG as substrate preincubated with compound for 20 mins followed by substrate addition measured after 1 hrs by absorbance based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.54, ALogP 5.25, HBA 7, HBD 0, PSA 79.38, QED 0.24
Compound (SMILES): Cc1cc(S(C)(=O)=O)nc(F)c1Oc1cc(Nc2cc(N)ncn2)c2ncn(C)c2n1
InChIKey: FKNFARLKXXGKTK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of N-terminal GST-tagged recombinant human TYK2 (871 to 1187 residues) expressed in Sf21 cells using polyGT substrate incubated for 120 mins in presence of ATP by Topcount method
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 444.45, ALogP 2.12, HBA 11, HBD 2, PSA 150.8, QED 0.44
Compound (SMILES): Cc1ccccc1CNC(=O)c1nc2ccc(O)cc2s1
InChIKey: XLCRMORTIUBMKO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 298.37, ALogP 3.24, HBA 4, HBD 2, PSA 62.22, QED 0.78
Compound (SMILES): CC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(C3CC3)n2)C1=O
InChIKey: LERVNDRDQDKGOL-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in human Jurkat cells assessed as suppression of IL-2 expression incubated for 6 hrs by Bright-Glo Luciferase based microplate reader analysis
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 311.26, ALogP 2.62, HBA 4, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): CCOc1cc(CN2CCC(F)(CNc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: KFCMSOTXPCQCBG-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Antagonist activity at N-terminal HA-tagged human SSTR5 expressed in CHO cells assessed as change in intracellular calcium level preincubated with agonist for 10 mins followed by compound addition by CRE-driven luciferase reporter based microplate reader
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 524.61, ALogP 6.4, HBA 5, HBD 2, PSA 71.03, QED 0.3