lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCN1CCN(C(=O)Nc2ccnc3ccccc23)CC1)NO
InChIKey: CSYIKRGVAJNXPU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant His-tagged HDAC8 expressed in Escherichia coli BL21 (DE3) using ArgHisLysLys(Ac) as substrate pre-incubated for 1 hr and measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.41, ALogP 1.67, HBA 5, HBD 3, PSA 97.8, QED 0.56
Compound (SMILES): O=C(CNS(=O)(=O)c1cc(Br)cc(C(F)(F)F)c1)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: QEGSLRCBHHOMMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.34, ALogP 3.04, HBA 6, HBD 2, PSA 110.16, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCOc2ccc(N(CC(F)(F)F)S(=O)(=O)C3CC4OC3C(c3ccc(-n5ccnc5)cc3)=C4c3ccc(O)cc3)cc2)C(C)(C)C)cc1
InChIKey: IIAMWNTTZHPRIS-ZTZADCATSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha assessed as inhibition constant incubated under dark condition for 2 hrs by competitive fluorometric binding assay
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 1180.43
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)cc1
InChIKey: LYISLTYEXFTYAC-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Binding affinity to HDAC1 (unknown origin)
Measurement: Kd = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 515.5, ALogP 2.67, HBA 7, HBD 4, PSA 150.7, QED 0.29
Compound (SMILES): CC12CC3CC(C)(C1)CC(NC(=O)Nc1ccc(C(=O)NCCCCCC(=O)NO)cc1F)(C3)C2
InChIKey: GHAZMUIBGZEWFT-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 10 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 488.6, ALogP 4.49, HBA 4, HBD 5, PSA 119.56, QED 0.2
Compound (SMILES): CCOc1ccc([C@@H](C)Nc2cc(N3CCN(C(C)=O)CC3)nc3nnnn23)cc1Br
InChIKey: VCIGEZVCIDHMEH-CYBMUJFWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 489.38, ALogP 2.52, HBA 9, HBD 1, PSA 100.78, QED 0.56
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(OCCN3CCOCC3)cc2)c1)c1c(Cl)ccc(F)c1Cl
InChIKey: GLYNJAWXGXJGHB-MRXNPFEDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 166.3 nM (pChEMBL 6.78000020980835)
Descriptors: MW 549.43, ALogP 4.96, HBA 6, HBD 3, PSA 95.69, QED 0.33
Compound (SMILES): COc1cc(NC(=O)c2cnc3ccccc3c2)c(C(=O)Nc2ccc(N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)cc1OC
InChIKey: BRIUAPIHVCHXNL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human MES-SA/Dx5 cells
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 645.72, ALogP 5.81, HBA 9, HBD 2, PSA 114.49, QED 0.21
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1-c1cc(Cl)cc(Cl)c1
InChIKey: HAXRKLWSUJEGJO-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 = 15.45 nM (pChEMBL 7.809999942779541)
Descriptors: MW 419.31, ALogP 5.54, HBA 6, HBD 2, PSA 96.28, QED 0.56
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(Cl)c3)[C@@H](C)[C@@H]2C)cc1Br
InChIKey: GKDPNGAYPSUTIE-KSKSGFSYSA-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 = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 541.9, ALogP 4.51, HBA 5, HBD 0, PSA 72.91, QED 0.4
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5cn(C)nc5c4)c(C)c3)c3c(N)ncnc32)C1
InChIKey: XSSFJJGTQLRBOH-HXUWFJFHSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 508.59, ALogP 4.41, HBA 9, HBD 1, PSA 116.98, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3c(c2)c(CNCCc2ccc(-c4ccccc4)cc2)cn3C)cc1C
InChIKey: KAEQMJMTAFFZQK-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 = 13150 nM (pChEMBL 4.880000114440918)
Descriptors: MW 487.65, ALogP 7.05, HBA 3, HBD 2, PSA 46.06, QED 0.23
Compound (SMILES): COc1ccc(C2C(C(=O)OCC3CCCCC3)=C(C)NC(=O)N2C(=O)OCC2CCCCC2)cc1OC
InChIKey: JAXAXFJCVKMHHY-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Inhibition of PDE1C2 (147 to 531 residues) (unknown origin) using 3H-cGMP as substrate incubated for 15 mins by liquid scintillation counter analysis
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 528.65, ALogP 5.88, HBA 7, HBD 1, PSA 103.4, QED 0.42
Compound (SMILES): CCc1cc2[nH]c(-c3ccc(C)cc3)cc(=O)n2n1
InChIKey: KJEUKRWTBURNDI-UHFFFAOYSA-N
Target: DNA repair protein RAD51 homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06609
Assay: Displacement of BRC4-biotinylated peptide from human RAD51 by competitive ELISA
Measurement: EC50 = 79500 nM (pChEMBL 4.099999904632568)
Descriptors: MW 253.31, ALogP 2.56, HBA 3, HBD 1, PSA 50.16, QED 0.76
Compound (SMILES): Nc1nc2ccc(-c3ccc(C(F)(F)F)c(S(N)(=O)=O)c3-c3nn[nH]n3)cc2s1
InChIKey: QTHCDURYBZDBOQ-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Class B Enzyme Assay: The Class B enzyme activities were measured in the presence of the test inhibitor in a fluorescence assay against a commercially available substrate consisting of a cephalosporin core linking 7-hydroxycoumarin to fluorescein (CCF2-FA). The enzyme (NDM-1, IMP-1 or VIM-1) and the substrate were diluted in 100 mM KH2PO4 buffer (pH 7) containing 0.005% Tween-20 and 10 μM ZnSO4. In the assay, the final concentration of enzyme was 1 pM, 2 pM and 30 pM for NDM-1, IMP-1 and VIM-1, respectively, and the final concentration of CCF2-FA was 1.25 μM. The test inhibitor was dissolved in dimethylsulfoxide and diluted 1:50 in the assay, resulting in a final concentration range of 20 uM to 0.00063 uM. In a 384-well microplate, the test inhibitor was incubated with the metallo-β-lactamase enzyme and the substrate for 2 hours at 25° C. Fluorescence at 460 nm following excitation at 405 nm was measured. The IC50 value was determined from semi-logarithmic plots of enzyme inhibition versus inhibitor concentration, with a curve generated using a 4-parameter fit.
Measurement: IC50 = 0.256 nM (pChEMBL 9.59000015258789)
Descriptors: MW 441.42, ALogP 2.39, HBA 8, HBD 3, PSA 153.53, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)NCC(=O)Nc2ccc3c(=O)n4c(nc3c2)CCC4)cc1
InChIKey: DKIQZTILHTWDIX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pre-incubated for 30 mins followed by substrate addition and measured after 5 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 412.47, ALogP 1.57, HBA 6, HBD 2, PSA 110.16, QED 0.66
Compound (SMILES): CN(C)Cc1ccc(Oc2ccc(-c3ccn[nH]3)cn2)cn1
InChIKey: MPMPKGDUNJXRJY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4H (unknown origin) using Arg-AMC as substrate preincubated with compound for 15 mins followed by substrate addition and measured after every 10 mins for 30 mins by fluorescence based analysis
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 295.35, ALogP 2.72, HBA 5, HBD 1, PSA 66.93, QED 0.78
Compound (SMILES): O=C1C[C@H](Cn2sc3ccccc3c2=O)CN1
InChIKey: MNOBGYDUSHCPFP-QMMMGPOBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV2 6xHis-tag-Main protease containing modified HRV-3C expressed in Escherichia coli using Mca-AVLQSGFR-K(Dnp)K peptide substrate assessed as fluorescent intensity
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 248.31, ALogP 1.2, HBA 4, HBD 1, PSA 51.1, QED 0.87
Compound (SMILES): CCOC(=O)C1CCN(C(=O)CN2CC(=O)N(CC(C)(C)C)c3ccc(Cl)cc3C(c3ccccc3OC)OCCC2=O)CC1
InChIKey: GRHNDYDGHAVXGG-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 642.19, ALogP 4.87, HBA 7, HBD 0, PSA 105.69, QED 0.4
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@@H]2c2ccccc2C2CC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: IVXFXSGHRVGVIZ-HUESYALOSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of Bcl-Xl (unknown origin)
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 860.05, ALogP 8.68, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CC1(N)CCN(C(=O)c2ccc(Sc3ccccc3F)o2)CC1
InChIKey: LEDDSGLUQRPJAD-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 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 334.42, ALogP 3.52, HBA 4, HBD 1, PSA 59.47, QED 0.93
Compound (SMILES): CN1CCNc2nc(ncc2Cl)Nc2cc(ccc2F)C1=O
InChIKey: BNQSWFPPPGAVQV-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 321.74, ALogP 2.51, HBA 5, HBD 2, PSA 70.15, QED 0.78
Compound (SMILES): COc1ccc2c(c1)c[n+](CCO)c1ccccc21.[Br-]
InChIKey: XUWGFIMMXPSQNP-UHFFFAOYSA-M
Target: Protein phosphatase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P35813
Assay: Inhibition of recombinant human PPM1A using pNPP as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by absorbance based assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 254.31, ALogP 2.28, HBA 2, HBD 1, PSA 33.34, QED 0.57
Compound (SMILES): C=C(F)C(=O)N1CCN(c2nc(CO[C@@H]3CCCN3CCCOCCC(=O)N[C@@H](C(=O)C3N[C@H](C(=O)NCc4ccc(-c5scnc5C)cc4)C[C@H]3O)C(C)(C)C)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C[C@@H]1CC#N
InChIKey: VJTIPIUHNKIRHV-AHEMVDSESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human NCI-H2030 cells
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 1132.8
Compound (SMILES): C=CC[C@H]1O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIKey: KEZLGTVQHVUUNM-UEHFCBIJSA-N
Target: Prostaglandin E synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7Z7
Assay: Displacement of ART-P1 from heme-free recombinant mPGES-2 (unknown origin) assessed as inhibition of ART-P1 binding to mPGES-2 incubated for 1 hr followed by ART-P1 addition for 30 mins by competitive labeling gel fluorescence assay
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 308.42, ALogP 3.81, HBA 4, HBD 0, PSA 36.92, QED 0.57
Compound (SMILES): COC(=O)c1ccc(-c2cn(Cc3cccc(Cl)c3)nn2)cc1
InChIKey: TXRLWWWREZCOPM-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS treated mouse J774.A1 cells assessed as inhibition of ATP-stimulated IL-1beta secretion pre-incubated for 30 mins followed by ATP addition measured after 30 mins by ELISA
Measurement: IC50 = 2160 nM (pChEMBL 5.670000076293945)
Descriptors: MW 327.77, ALogP 3.43, HBA 5, HBD 0, PSA 57.01, QED 0.69
Compound (SMILES): Cc1cccc(NCc2cccc(-c3ccc(C(=O)O)c(O)c3)c2)c1
InChIKey: QPGGAKCEQMIMFY-UHFFFAOYSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to his-tagged NDM-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as substrate hydrolysis by measuring inhibition constant using imipenem as substrate in presence of 10 uM of Zinc by Michaelis-menten equation based analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 4.68, HBA 3, HBD 3, PSA 69.56, QED 0.63
Compound (SMILES): CCOc1cc(CN2CCC(C(=O)Nc3ccc(C(=O)O)cc3)CC2)cc(OCC)c1-c1ccc(F)cc1
InChIKey: KBHDRUAXGZBCDB-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 = 2707 nM (pChEMBL 5.570000171661377)
Descriptors: MW 520.6, ALogP 5.84, HBA 5, HBD 2, PSA 88.1, QED 0.35
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2n1-c1cccc(-c2cccnn2)n1
InChIKey: XELLVSHOEDJVAW-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 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 491.56, ALogP 3.35, HBA 10, HBD 1, PSA 106.65, QED 0.36
Compound (SMILES): COc1ccc(C(=O)N2CC3CCC(C2)N3C(=O)/C=C/c2ccc(Br)cc2)cc1
InChIKey: NOAJFPTYNAJTPG-YIXHJXPBSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.35, ALogP 3.99, HBA 3, HBD 0, PSA 49.85, QED 0.66
Compound (SMILES): CNCCN(C)Cc1ccccc1OCc1ccc(-c2nccs2)c(Cl)c1.Cl.Cl
InChIKey: IOUNSFVZBUBJJM-UHFFFAOYSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.96, ALogP 4.69, HBA 5, HBD 1, PSA 37.39, QED 0.56
Compound (SMILES): O=C(NCc1cc(F)cc(F)c1)c1cccc(-c2ccncc2)c1
InChIKey: HVRRCGODGWSXOX-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Allosteric inhibition of human recombinant AurkA kinase domain (123 to 403 residues) expressed in Escherichia coli Rosetta cells incubated for 90 mins by ADP-Glo kinase assay
Measurement: IC50 = 8810 nM (pChEMBL 5.050000190734863)
Descriptors: MW 324.33, ALogP 3.96, HBA 2, HBD 1, PSA 41.99, QED 0.79
Compound (SMILES): COc1cnc2c(-c3nc4c(Cl)cc5c(c4s3)OCC(COC(=O)Nc3ccc(F)cc3)O5)cc(C)cc2n1
InChIKey: XFWUHKXMZOVLSC-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 567, ALogP 6.4, HBA 9, HBD 1, PSA 104.69, QED 0.26
Compound (SMILES): CN1CCN(C[C@@H](NC(=O)CC2CNC(=O)c3cc(-c4cccc(Cl)c4)cn32)C2CCCCC2)CC1
InChIKey: UKZRGBUTBINTPD-WUBHUQEYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human full length-His6 tagged PIM1 (1 to 312 residues) expressed in Escherichia coli BL21 (DE3) using RSRHSSYPAGT as peptide substrate incubated for 10 mins in presence of [gamma-32P]ATP by radiometric scintillation assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 512.1, ALogP 3.8, HBA 5, HBD 2, PSA 69.61, QED 0.59
Compound (SMILES): C[C@@H]1C(=O)N(CC#N)c2cnc(Nc3cc(F)c(O)c(F)c3)nc2N1C
InChIKey: DISNHWOXECWJHV-MRVPVSSYSA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 66.2 nM (pChEMBL 7.179999828338623)
Descriptors: MW 360.32, ALogP 1.9, HBA 7, HBD 2, PSA 105.38, QED 0.64
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](N)CCCCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: FUCFCQJDVXDRBH-DCWBAGHISA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) assessed as dissociation constant incubated for 60 mins by fluorescence polarization assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 1030.06
Compound (SMILES): COc1ccc(C(=O)Nc2cccc3c2/C(=C/c2ccc4[nH]cnc4c2)C(=O)N3)cc1OC
InChIKey: FVCIDAPPKZURNK-YBEGLDIGSA-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 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 440.46, ALogP 4.33, HBA 5, HBD 3, PSA 105.34, QED 0.4
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN(c2ncc(C(=O)NCCCCCC(=O)NO)cn2)CC1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: BEGHAKMSOKSZMH-KRWDZBQOSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of N-terminal FLAG tagged human PARP7 (400 to 657 residues) preincubated for 10 mins followed by PARP substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 627.63, ALogP 0.93, HBA 11, HBD 5, PSA 194.77, QED 0.11
Compound (SMILES): CC(C)(O)c1cc2nn([C@H]3CC[C@H](CN4CCC5(CC4)CC(Nc4cccc6c4C(=O)N(C4CCC(=O)NC4=O)C6=O)C5)CC3)cc2cc1NC(=O)c1cccc(C(F)(F)F)n1
InChIKey: DLTLPZXACUDKBE-WKZQYAEKSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to CRBN (unknown origin) by HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 854.93, ALogP 6.42, HBA 11, HBD 4, PSA 178.86, QED 0.14
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)c1cc2c([nH]c3ccccc32)c(C2CC2)n1)C(=O)NCc1ccccc1
InChIKey: VHPAZOVJJOZCLD-QHCPKHFHSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 531.06, ALogP 4.59, HBA 4, HBD 5, PSA 122.76, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: BQHNOSUNTGCFNQ-CMOCDZPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 506.64, ALogP 1.91, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): O=C(NC1(C(=O)Nc2ccc(C(F)(F)F)cc2)CCCCC1)Oc1ccccc1
InChIKey: LSJIWXSORQCMQF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 receptor assessed as inhibition of TRPV1 channel activation by calcium uptake assay
Measurement: IC50 = 469.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 406.4, ALogP 5.14, HBA 3, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): COc1ccc(-c2snnc2-c2cc(CC3CCC3)c(O)cc2O)cc1
InChIKey: BRJXCSVWOWDOAL-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human N-terminal his tagged Hsp90alpha (1 to 241 residues) expressed in Escherichia coli (DE3) strain assessed as dissociation constant by Fluorescent thermal shift assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 368.46, ALogP 4.63, HBA 6, HBD 2, PSA 75.47, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CC(=O)c2cnc3ncccn23)CC1
InChIKey: XZGXHNIYTQIMPQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant PKM2 (unknown origin)
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 351.41, ALogP 1.74, HBA 7, HBD 0, PSA 62.97, QED 0.65
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)OCc2cn(-c3ccc(Cl)cc3)nn2)cc1
InChIKey: SMZIIVFYVVKQLA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 12350 nM (pChEMBL 4.909999847412109)
Descriptors: MW 397.91, ALogP 4.97, HBA 5, HBD 0, PSA 57.01, QED 0.53
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2nc(-c3ccccc3)no2)cc1F
InChIKey: JTNZVBQVXXNKIP-MELYUZJYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human LSD1 assessed as fluorescent intensity using Bio-H3Kme1 as substrate measured after 1 hr by HTRF assay
Measurement: IC50 = 410.8 nM (pChEMBL 6.389999866485596)
Descriptors: MW 327.33, ALogP 3.66, HBA 4, HBD 1, PSA 50.95, QED 0.78
Compound (SMILES): N[C@@H](CO)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: MWKKSCAJOSODDD-DKCNOQQISA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.12
Compound (SMILES): O=CN(O)C[C@H](O)[C@H](O)[C@H](O)CCP(=O)([O-])O.[Na+]
InChIKey: WWKSIRUUOXLTTI-FNCXLRSCSA-M
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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 273.18, ALogP -2.52, HBA 6, HBD 6, PSA 158.76, QED 0.12
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)C(=O)c1ccccc1
InChIKey: ZJLGGXPOIBDUDQ-NAHYFOQLSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590) expressed in Escherichia coli using tubulin as substrate incubated for 5 mins in presence of [gamma-32P]-ATP by radiometric assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 550.59, ALogP 5.58, HBA 4, HBD 4, PSA 120.16, QED 0.14
Compound (SMILES): COC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c1C
InChIKey: CUMVPHMOLUGKPD-YBEGLDIGSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 477.52, ALogP 4.84, HBA 6, HBD 4, PSA 138.35, QED 0.31
Compound (SMILES): CN/N=C/c1coc2ccc(OC)cc2c1=O
InChIKey: YBGCHNHODLJXPR-MKMNVTDBSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 232.24, ALogP 1.35, HBA 5, HBD 1, PSA 63.83, QED 0.64
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ccc5cn[nH]c5c4)nc3)nc(-c3cccnc3)nc21
InChIKey: FAMOCTIZRURNTO-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 447.51, ALogP 4.46, HBA 8, HBD 2, PSA 110.09, QED 0.39
Compound (SMILES): COC1=CC(=O)N(Nc2ccc(C(F)(F)F)c(Cl)n2)C1=O
InChIKey: PYPUNMMSSWWGQN-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 = 6690 nM (pChEMBL 5.170000076293945)
Descriptors: MW 321.64, ALogP 1.98, HBA 5, HBD 1, PSA 71.53, QED 0.68
Compound (SMILES): C[C@@H](Nc1ccnc2cnc(N3CCN(C)C(=O)C3)cc12)c1cccc(C(F)F)c1F
InChIKey: ISDZPRLWPGBJIB-CYBMUJFWSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of SOS1/KRAS G12C mutant (unknown origin) protein-protein interaction incubated for 2 hrs by HTRF analysis
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 429.45, ALogP 4.16, HBA 5, HBD 1, PSA 61.36, QED 0.66
Compound (SMILES): O=C(Nc1cccc2ccccc12)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Nc2cccc3ccccc23)[C@H]1c1ccccc1
InChIKey: SGCCXLYLWHUZIR-AJGRPYLISA-N
Target: Fatty acid-binding protein, heart (SINGLE PROTEIN), Homo sapiens
UniProt: P05413
Assay: Binding affinity to human recombinant FABP3 assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 546.67, ALogP 8.38, HBA 2, HBD 2, PSA 58.2, QED 0.22
Compound (SMILES): O=C1Nc2cccc(O)c2/C1=C/c1ccc2[nH]cnc2c1
InChIKey: SDUHFKYEVPUWDL-POHAHGRESA-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 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 277.28, ALogP 2.76, HBA 3, HBD 3, PSA 78.01, QED 0.6
Compound (SMILES): N=C(CCl)NCCC[C@H](NC(=O)[C@@H]1CC2c3ccccc3NC2CN1)C(=O)NCc1ccccc1
InChIKey: RNVGQUCPIOCOLA-CIFBLZBGSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Inhibition of PAD2 (unknown origin) using Nalpha-benzoyl-L-arginine ethyl ester as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by colorimetric analysis
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 497.04, ALogP 2.31, HBA 5, HBD 6, PSA 118.14, QED 0.13
Compound (SMILES): N#Cc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: DUUQWVXMKBMMKS-LJQANCHMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 484.87, ALogP 5.22, HBA 3, HBD 2, PSA 85.23, QED 0.53
Compound (SMILES): CC(=O)Nc1cc2c(cn1)C1(CC1)CN2c1cc(NC2CCSC2)nc(C(C)(F)F)n1
InChIKey: YNNBXESHTKYARR-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of 10-His tagged recombinant TYK2 JH2 domain (575 to 876 residues) (unknown origin) incubated for 60 mins by TR-FRET assay
Measurement: IC50 <= 10 nM (pChEMBL 8)
Descriptors: MW 446.53, ALogP 4.04, HBA 7, HBD 2, PSA 83.04, QED 0.72
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cnnc(N3CC4(CC4)CC3=O)c2)C2(C)CN(C)C2)cc1
InChIKey: UJSHVIYRHARFHW-VWLOTQADSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 420.56, ALogP 3.3, HBA 5, HBD 1, PSA 69.56, QED 0.8
Compound (SMILES): CCCCC#Cc1nc(NCc2cccc(I)c2)c2nc(-c3cccs3)[nH]c2n1
InChIKey: GURJGCYEPLVWGS-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 513.41, ALogP 5.84, HBA 5, HBD 2, PSA 66.49, QED 0.19
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2CCCCC2)cc1O
InChIKey: SOBGJOILUKJCSC-RBUKOAKNSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Partial agonist activity at human CB2 receptor expressed in CHO cells assessed as forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: EC50 = 55.2 nM (pChEMBL 7.260000228881836)
Descriptors: MW 326.48, ALogP 6.16, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(C(C)C)c2)c(OC)c1
InChIKey: KDUAKVXNSACCBN-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at human LPA1 receptor expressed in Tango EDG2-bla U2OS cells co-expressing beta-arrestin/TEV protease fusion protein and beta-lactamase reporter gene assessed as inhibition of LPA-induced beta-arrestin recruitment preincubated for 30 mins followed by LPA addition and measured after 16 hrs by FRET based fluorescence analysis
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 314.39, ALogP 4.47, HBA 3, HBD 2, PSA 59.59, QED 0.86
Compound (SMILES): COc1ccc2cc1Nc1ncc(Cl)c(n1)NCCNC2=O
InChIKey: IYRYAWSBMYGFOC-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 319.75, ALogP 2.04, HBA 6, HBD 3, PSA 88.17, QED 0.75
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)NC)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: WZMIUZPFSPGBBD-MPLVQAAQSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 321.37, ALogP 2.1, HBA 5, HBD 1, PSA 77.16, QED 0.36
Compound (SMILES): O=C(O)Cc1onc(-c2ccc(OCc3ccccc3)cc2)c1-c1ccc(OCc2ccccc2)cc1
InChIKey: HOJRQRYTTARUDP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.54, ALogP 6.79, HBA 5, HBD 1, PSA 81.79, QED 0.23
Compound (SMILES): C/C(=C(\c1ccccc1)c1ccc(NC(=O)C(=O)O)cc1)c1cccc(Br)c1
InChIKey: CIZZRCNDSMZLCF-QNGOZBTKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 436.31, ALogP 5.45, HBA 2, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)OC[C@@H]1CCC(=O)N1CCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: VFTACXMSOLUDDR-MLCQCVOFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 514.62, ALogP 1.57, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): CCOC(=O)C(=O)Nc1ccc(/C(=C(/C)c2ccccc2OC)c2ccccc2)cc1
InChIKey: DOJJNCYMPLWNHK-MOHJPFBDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase preincubated for 10 mins followed by NADP+/fluorogenic substrate mixture addition and measured for 60 mins by fluorimetric assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 415.49, ALogP 5.18, HBA 4, HBD 1, PSA 64.63, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2CCOc1ccc(Br)cc1F
InChIKey: VRIVDDNJQWMIRP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 352.17, ALogP 2.39, HBA 6, HBD 1, PSA 78.85, QED 0.78
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(C(=O)COc2ccc(Cl)cc2)CC1
InChIKey: AHMFDKPGQGSCJM-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 423.3, ALogP 3.12, HBA 4, HBD 0, PSA 59.08, QED 0.72
Compound (SMILES): C=CCc1ccccc1OC[C@@H](O)CNCCc1cn(CCCc2ccc(OC[C@@H](O)CNC(C)C)cc2)nn1
InChIKey: RVWAJFBUPIRHDC-VMPREFPWSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Antagonist activity at beta-2 AR (unknown origin) overexpressed in HEK293 cell membrane assessed as inhibition of ISO-induced cAMP production at EC80 preincubated for 15 mins followed by agonist addition measured after 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 551.73, ALogP 2.95, HBA 9, HBD 4, PSA 113.69, QED 0.13
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)[C@H]1CC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N1
InChIKey: SQLPAOMIOOTHIQ-BIJRFUASSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing G-alpha15 by calcium mobilization assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 724.79, ALogP -1.62, HBA 9, HBD 8, PSA 255.15, QED 0.16
Compound (SMILES): CN(Cc1cccc(Cn2nnc(-c3ccccc3)n2)c1)C(=O)CN.Cl
InChIKey: BAHWECYFKJZUEZ-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 336.4, ALogP 1.31, HBA 6, HBD 1, PSA 89.93, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CC(=O)N(Cc2ccco2)C1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: DHZBCLRVFPNENT-XXPVTVGNSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of full length N-terminal his6-tagged SARS-CoV-2 3CL protease using FAM-SAVLQ as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 490.56, ALogP 0.98, HBA 7, HBD 3, PSA 147.05, QED 0.37
Compound (SMILES): CCC(=O)Nc1cc(-c2ccc(-c3nc4c(C(N)=O)cccc4[nH]3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: AAFLFWMEOBDHDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin) in PRC2 complex assessed as dissociation constant
Measurement: Kd = 36.93 nM (pChEMBL 7.429999828338623)
Descriptors: MW 576.66, ALogP 4.89, HBA 5, HBD 5, PSA 162.83, QED 0.18
Compound (SMILES): COc1cc(F)c(O[C@H]2CC[C@](C(=O)O)(C(F)(F)F)CC2)cc1C(=O)N[C@@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NCC1(C)CCC1
InChIKey: UZTYNCATKVXAKR-QFFHGTMNSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 expressed in CHO cells assessed as increase in cAMP level measured after 2 hrs by HTRF cAMP assay
Measurement: EC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 598.63, ALogP 5.24, HBA 5, HBD 3, PSA 113.96, QED 0.34
Compound (SMILES): CCCCn1c(Cc2ccc(OC)cc2)nc2ccccc21
InChIKey: YRFMLQMNZMCISR-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of Hepatitis B virus core protein expressed in HBC cells derived from HEK293T cells assessed as reduction in HBcAg level incubated for 6 hrs by Nano-glo luciferase assay
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 294.4, ALogP 4.44, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CC(=O)c1c[nH]c2cc3cnccc3cc12
InChIKey: GTMXLVAVGBHUIE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin kinase domain (470 to 798 residues) expressed in bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 210.24, ALogP 2.92, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): O=c1cc(-n2nc(-c3ccccc3)cc2-c2ccccc2)c2ccccc2[nH]1
InChIKey: PFJCFJAVFPVREF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of his6-tagged EGFR (unknown origin) (641 to 1186 residues) expressed in baculovirus Sf9 cells incubated for 1 hr in presence of ATP and MgCl2 by DELFIA/Time-Resolved fluorometry analysis
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 363.42, ALogP 5.05, HBA 3, HBD 1, PSA 50.68, QED 0.49
Compound (SMILES): CCNC(=S)NNC(=O)c1cc2c([nH]c3ccccc32)c(-c2cccc(O)c2)n1
InChIKey: HGWQMONRVJIYHC-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of DNA topoisomerase I (unknown origin)
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 405.48, ALogP 3.22, HBA 4, HBD 5, PSA 102.07, QED 0.26
Compound (SMILES): CC(=O)N1CCC(CCn2nc(-c3ccc(N)cc3C)c3c(N)ncnc32)CC1
InChIKey: ILBVFDGBIMFQAO-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) incubated for 2 hrs in presence of ATP by ADP-Glo reagent based luminescence plate reader analysis
Measurement: IC50 = 386.4 nM (pChEMBL 6.409999847412109)
Descriptors: MW 393.5, ALogP 2.61, HBA 7, HBD 2, PSA 115.95, QED 0.66
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C)c(=O)n3C2CN(CC#N)C2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: TXXVYKPOADUGTA-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 45 mins by AlphaLISA assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 637.78, ALogP 3.94, HBA 9, HBD 2, PSA 128.39, QED 0.27
Compound (SMILES): CCn1cnc2c(NCc3ccc(-c4ncco4)nc3)nc(N(CCO)CCO)nc21
InChIKey: QLOKXKBEVATRMM-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of recombinant human CDK12/Cyclin K using RNA Pol II-CTD as substrate preincubated for ~20 mins followed by 33P-ATP addition measured after 120 mins by HotSpot kinase assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 424.47, ALogP 1.3, HBA 11, HBD 3, PSA 138.25, QED 0.34
Compound (SMILES): CCOc1cccc2c1OCC(=O)N[C@H]1CC[C@H](CC1)CC(=O)N[C@@H](c1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)NCCc1ccc(cc1)OC2
InChIKey: MNZGENNCNXHITL-GKDUHMJRSA-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 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 760.93, ALogP 5.71, HBA 7, HBD 3, PSA 135.3, QED 0.24
Compound (SMILES): Cc1nn(C(C)c2nn(-c3cccc(NS(C)(=O)=O)c3)c3cc(Cl)ccc23)c2ncnc(N)c12
InChIKey: QGSGJABFCNVBRL-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 496.98, ALogP 3.69, HBA 9, HBD 2, PSA 133.61, QED 0.38
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccn4nc(NC(=O)C5CC5(F)F)nc4c3)cc12)c1cccc(F)c1
InChIKey: DGQZJIGIOBGFCP-UEDXYCIISA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 532.53, ALogP 5.11, HBA 6, HBD 2, PSA 93.32, QED 0.32
Compound (SMILES): CCOc1ccc([C@@H](C)Nc2cc(N3CCN(C(C)=O)CC3)nc3nnnn23)cc1I
InChIKey: UDMDVHONQVNIIB-CYBMUJFWSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3R expressed in HEK293 cells incubated for 18 hrs by Fluo-4 dye based microplate reader assay
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 536.38, ALogP 2.36, HBA 9, HBD 1, PSA 100.78, QED 0.48
Compound (SMILES): Clc1ccc(Oc2ccc(-c3cnco3)cc2)cc1
InChIKey: OUSYBUXYMAVLJQ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Activation of human recombinant LTA4H aminopeptidase activity assessed as alanine-p-nitroanilide (Ala-pNA) hydrolysis by LCMS analysis
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 271.7, ALogP 4.79, HBA 3, HBD 0, PSA 35.26, QED 0.69
Compound (SMILES): CN1CCN(C(=O)c2ccc3c(c2)OCCCO3)CC1
InChIKey: KFSNAVOXIRNTLP-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 276.34, ALogP 1.24, HBA 4, HBD 0, PSA 42.01, QED 0.77
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: VKYYGIJKEMUIMJ-AKSVVZABSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1870.56
Compound (SMILES): O=C(O)c1ccc(-n2cc(CNc3ccccc3)c3ccccc32)s1
InChIKey: VZXGRCPQSSMCPC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Allosteric inhibition of N-terminal his6-tagged human recombinant RORgamma LBD (261 to 518 residues) expressed in Sf9 insect cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 348.43, ALogP 5, HBA 4, HBD 2, PSA 54.26, QED 0.53
Compound (SMILES): C[C@@H](OC(C)(C)C)[C@H](NC(=O)OCc1cn(CCOCCOCCOCCC(=O)Nc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: RMNZUZFQRMXXRK-IHUJOMRZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKME-Edans as substrate preincubated for 30 mins followed by substrate addition and measured after 5 mins by fluorescence based analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1051.16