lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)CC)cc1Nc1nccc(-c2ncn(C)n2)c1OC
InChIKey: BUHDGIBFOZZGCE-BMSJAHLVSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Displacement of fluorescein-labeled kinase tracer from His-TVMV-TYK2 JH2 (575 to 869 residues) (unknown origin) measured after 90 mins by HTRF assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 411.43, ALogP 1.13, HBA 10, HBD 3, PSA 148.84, QED 0.52
Compound (SMILES): Cc1cc(Nc2ncc3cc(-c4ccccc4)c(=O)n(C[C@H]4CCCO4)c3n2)ccc1N1CCN(C)CC1
InChIKey: SBOIIPLSUSNDRZ-RUZDIDTESA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of N-terminal His6-tagged ACK1 (117 to 389 residues) (unknown origin) expressed in Sf9 cells using ATP as substrate incubated for 1 hrs by ELISA
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 510.64, ALogP 4.44, HBA 8, HBD 1, PSA 75.52, QED 0.41
Compound (SMILES): O=C1NCc2c1c1c3ccccc3[nH]c1c1[nH]c3c(O)cccc3c21
InChIKey: XMUZKKYIRWWBJR-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal His10-StrepII tagged human ROCK2 catalytic domain (1 to 553 residues) expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 327.34, ALogP 3.9, HBA 2, HBD 4, PSA 80.91, QED 0.35
Compound (SMILES): O=C(Cn1cc(C(=O)C(F)(F)F)c2cc(Br)ccc21)NC1CCCCCC1
InChIKey: LJWGWJLCHFYATI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human BXPC-3 cells assessed as reduction in IFNgamma induced kynurenine level incubated for 48 hrs by LC-MS analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.28, ALogP 4.99, HBA 3, HBD 1, PSA 51.1, QED 0.53
Compound (SMILES): O=C(c1cc(-c2cc(F)ccc2O)ccc1O)C1CCc2ccccc21
InChIKey: TZVLJMMLEMXWTC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 assessed as inhibition constant
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 348.37, ALogP 4.82, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): O=C(NC1CCCCC1)c1csc(-c2ccc(O)cc2O)n1
InChIKey: FBWUDJIDSVQSJG-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of human tyrosinase using L-DOPA as substrate incubated for 10 to 20 mins by MBTH dye based assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 318.4, ALogP 3.28, HBA 5, HBD 3, PSA 82.45, QED 0.81
Compound (SMILES): N#CC1(c2ccc(Cc3cc4ccccc4[nH]c3=O)cc2)CC1
InChIKey: XFVHNJPKOMEDQT-UHFFFAOYSA-N
Target: L-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RQ9
Assay: Inhibition of recombinant IL4I1 (unknown origin) assessed as reduction in H2O2 production preincubated for 4 hrs followed by Phe/Tyr/Trp addition measured after 120 mins by fluorescence based analysis
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 300.36, ALogP 3.67, HBA 2, HBD 1, PSA 56.65, QED 0.8
Compound (SMILES): CCCN(CCCc1ccc(O)cc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: GGYFCNQBDMCUCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.57, ALogP 5.82, HBA 4, HBD 1, PSA 41.93, QED 0.4
Compound (SMILES): Fc1cccc(-c2nc(Cc3cn[nH]c3)ccc2OC(F)F)c1
InChIKey: JAESFVISLSZMQD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B1 S133D mutant (unknown origin) preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by coupled enzyme based fluorescence analysis
Measurement: IC50 = 1071 nM (pChEMBL 5.96999979019165)
Descriptors: MW 319.29, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): COc1cc(C(C)C(=O)O)ccc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MDHXMRPOFCKSRA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of human recombinant AKR1C2 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 392.3, ALogP 5.59, HBA 2, HBD 1, PSA 46.53, QED 0.69
Compound (SMILES): Nc1cc(-c2cccnc2)cc2nc(Nc3cnn(C4CC4)c3)ncc12
InChIKey: FYPMMABTUJQXDR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using myelin basic protein as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 343.39, ALogP 3.55, HBA 7, HBD 2, PSA 94.54, QED 0.55
Compound (SMILES): COc1ccc(SCCCN(CCCCC2(O)CC2)CCCCC2(O)CC2)cc1
InChIKey: BGMXZCCXHCQADU-UHFFFAOYSA-N
Target: Ryanodine receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92736
Assay: Modulator activity at wild type RyR2 (unknown origin) expressed in HEK293T co-expressed with R-CEPIA1er assessed as decrease in RyR2-mediated calcium leak in presence of calcium chloride by time-lapse fluorescence analysis
Measurement: EC50 = 18.6 nM (pChEMBL 7.730000019073486)
Descriptors: MW 421.65, ALogP 4.87, HBA 5, HBD 2, PSA 52.93, QED 0.29
Compound (SMILES): CC/C=C/C(=O)NCCCC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O)[C@@H](C)O
InChIKey: SFDRCNVXODPRBV-MKLGWDPUSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Binding affinity to N-terminal His-tagged recombinant human AF9 YEATS domain (1 to 138 residues) expressed in Escherichia coli 2(DE3)pLysS cells assessed as dissociation constant by ITC assay
Measurement: Kd = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 1415.62
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(NCCO)nc1Nc1ccc2[nH]nnc2c1
InChIKey: GWDQMKWVARSYNL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST-tagged/C-terminal 6His-tagged BRD4 BD1 (47 to 170 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 392.45, ALogP 0.72, HBA 8, HBD 5, PSA 148.16, QED 0.38
Compound (SMILES): Cc1ccc(-n2cc3c(N4CCCC(C(=O)NCc5ccc(S(C)(=O)=O)cc5)C4)ncnc3n2)cc1
InChIKey: RGMDZARKXXWNDS-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Positive allosteric modulation of C-terminal His6-tagged wild type human NAMPT using NAM and PRPP as substrates measured for 1 hr by NMNAT1-coupled enzyme assay
Measurement: EC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.62, ALogP 3.06, HBA 8, HBD 1, PSA 110.08, QED 0.43
Compound (SMILES): C[C@H]1CN(Cc2ccccc2C(=O)NC2N=C(c3ccccc3)c3ccccc3NC2=O)CCO1
InChIKey: LUBOWXSLYHJEPT-SXMXNQBWSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of FAM-labeled probe from recombinant biotinylated Cbl-b (unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 468.56, ALogP 3.45, HBA 5, HBD 2, PSA 83.03, QED 0.6
Compound (SMILES): CN(C)CCn1ccc2cc(Nc3nccc(-n4ccnc4-c4ccc(Cl)cc4)n3)ccc21
InChIKey: YBKOCKIGRMVMSO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using polyE4Y1 as substrate incubated for 5 mins with compound followed by substrate addition measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 457.97, ALogP 5.24, HBA 7, HBD 1, PSA 63.8, QED 0.36
Compound (SMILES): Cn1ncc2c(NC3CC(F)(F)C3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: AGPIFMSBCOUXEY-AWEZNQCLSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 373.41, ALogP 2.68, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCC(=O)NCc1ccccc1
InChIKey: SWOTXRMQNAPROQ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 517.59, ALogP 3.02, HBA 8, HBD 3, PSA 146.16, QED 0.28
Compound (SMILES): N#Cc1cc(OCCN)cc2c1CC(CNCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: YFRGLVPTZHJWIM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase incubated for 80 mins by Transcreener ADP2 FI assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 492.54, ALogP 1.34, HBA 9, HBD 3, PSA 151.83, QED 0.44
Compound (SMILES): CC1=C(C(=O)OC(C)C)C(c2cocn2)n2c(nc3cc(F)ccc32)N1
InChIKey: ACCHGNAJZQGCTG-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human A2BAR expressed in HEK293 cell membrane assessed as inhibition constant incubated for 30 mins by competitive binding assay
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 356.36, ALogP 3.4, HBA 7, HBD 1, PSA 82.18, QED 0.72
Compound (SMILES): C[C@H](OC(=O)NC[C@H](Cc1ccc(O)cc1)N(C)C)c1ccccc1
InChIKey: NYJHYCNQSAJXIQ-YJBOKZPZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor stably transfected in CHO cells by cAMP assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 342.44, ALogP 3.35, HBA 4, HBD 2, PSA 61.8, QED 0.81
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCn3ccnc3)c3ccccc23)=C1c1c[nH]c2ccccc12
InChIKey: FZPGNYIWXSWCMY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) activity assessed as fluorescence intensity by ADP-Glo Kinase Assay
Measurement: IC50 = 22760 nM (pChEMBL 4.639999866485596)
Descriptors: MW 435.49, ALogP 3.98, HBA 5, HBD 2, PSA 84.71, QED 0.4
Compound (SMILES): COc1cc2c3c(c1OC)-c1cc(O)ccc1C[C@H]3NCC2
InChIKey: KUECBJOPWMRHEX-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2R (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 297.35, ALogP 2.82, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): COC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](N)C12CC3CC(CC(C3)C1)C2
InChIKey: CEIFZZGCLICXDJ-RBJPIILSSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibition of recombinant human PEPD using Ala-Pro as substrate assessed as alanine release by measuring increase in fluorescense signal by fluorescence based analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 350.46, ALogP 1.05, HBA 5, HBD 2, PSA 92.86, QED 0.74
Compound (SMILES): CC(C)c1nn(Cc2nnc(C3CCC3)o2)c(=O)c2cc3sc(Cl)cc3n12
InChIKey: YNNBKFSSQVCWNF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin-induced IL-1 beta secretion pretreated with LPS for 3 hrs followed by incubation with compound for 40 mins and later stimulated with nigericin for 35 mins by ELISA
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.9, ALogP 4.19, HBA 8, HBD 0, PSA 78.22, QED 0.51
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(C3CCCCC3)cc2)[C@H]1NC(C)=O
InChIKey: BNBSRTPGYQWHJJ-JIMJEQGWSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PuertoRico/8/1934 (H1N1) neuraminidase using 2(4-methylurnbellifery1)-a-u-acetyl neuraminic acid sodium salt hydrate (4-MUNANA) as Fluorogenic substrate preincubated for 10 mins followed by substrate addition by fluorescence based microplate reader analysis
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 456.63, ALogP 4.69, HBA 4, HBD 3, PSA 87.66, QED 0.48
Compound (SMILES): CNCCN(C)Cc1cncc(-c2cccc(NS(=O)(=O)N(C)C)c2)c1
InChIKey: UEVCPWPJKZAFTF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin) by AlphaLISA assay in vitro assay
Measurement: IC50 = 2827 nM (pChEMBL 5.550000190734863)
Descriptors: MW 377.51, ALogP 1.62, HBA 5, HBD 2, PSA 77.57, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(N2CC[C@H](NC(=S)Nc3ccc(C4c5ccc(O)cc5Oc5cc(O)ccc54)c(C(=O)O)c3)C2)nc1
InChIKey: CWLHKJWOLFDCHM-KRWDZBQOSA-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 = 91.5 nM (pChEMBL 7.039999961853027)
Descriptors: MW 633.71, ALogP 3.69, HBA 9, HBD 6, PSA 187.34, QED 0.15
Compound (SMILES): COc1ccc(Nc2nc(=O)cc3n2C(c2ccccc2)CN3C)c(C)c1
InChIKey: JAAMCAUPBNSCFT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition Assay: Evaluation of a human P2X7 receptor inhibitory activity Stably expressing cell line (1321N1 cell transfected with the human P2X7 receptor gene (GenBank accession number NM_002562.5 including T606C and G952A SNP)) was used. The cells were seeded in a 384-well microtiter plate at a concentration of 8000 cells/well and cultured in the medium (10% fetal bovine serum, 25 mM HEPES, 1% penicillin and streptomycin in DMEM) for one day at 37° C. under 5% carbon dioxide atmosphere. After replacing with 20 μL of the HBSS buffer (20 mM HEPES, 55.6 mM D-glucose, 1× HBSS(−), pH7.4-7.5), 15 μL of 17.3 μM Yo-Pro solution in the HBSS buffer was added. The plate was placed in high-throughput cellular screening system FLIPR TETRA (Molecullar Devices, LLC.) and 15 μL of 130 μM BzATP solution in the HBSS buffer was added. Measurement of fluorescence intensity by FLIPR TETRA was started. After eight minutes, 15 μL of DMSO solutions containing different concentrations of the compound of the present invention as prepared by dilution with the HBSS buffer were dispensed to each well through the built-in automatic dispenser, and the measurement of fluorescence intensity was continued for 20 minutes. The maximum fluorescence intensity without the compound of the present invention is calculated as 0% inhibition and the maximum fluorescence intensity when the reference compound was added is calculated as 100% inhibition.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 362.43, ALogP 3.34, HBA 6, HBD 1, PSA 59.39, QED 0.77
Compound (SMILES): O=C1c2[nH]nc(-c3cccc4[nH]c(=O)oc34)c2C(c2ccc(-c3ccccc3F)cc2)N1CC1CC1
InChIKey: SGFMBIIQXHZEGB-UHFFFAOYSA-N
Target: Phosphatidylserine synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48651
Assay: Inhibition of C-terminal HA-tagged and N-terminal FLAG-tagged PTDSS1 (unknown origin) expressed in baculovirus-infected Sf9 insect cell membranes using L-[14C(U)]-serine as substrate incubated for 20 mins and measured by scintillation counter method
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 480.5, ALogP 5.27, HBA 4, HBD 2, PSA 94.99, QED 0.36
Compound (SMILES): COc1ccccc1Nc1cc(Nc2ccccn2)ncc1C(N)=O
InChIKey: VEOVUUQKOGPBHF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 JH1 domain (unknown origin) using FITC-Ahx-KKSRGDYMTMQIG-NH2 peptide as substrate incubated for 60 mins in the presence of ATP by caliper microfluidic mobility shift technology
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 335.37, ALogP 3.07, HBA 6, HBD 3, PSA 102.16, QED 0.64
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(S(=O)(=O)NC(C)C2CCCCN2)c2ccccc12
InChIKey: FPUMELQVSQNXRM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P51685
Assay: Antagonist activity against CCR8 (unknown origin) expressed in CHO-K1 cells preincubated for 1 hr followed by CCL1 addition measured after 24 hrs by ONE-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 451.59, ALogP 4.21, HBA 4, HBD 3, PSA 87.3, QED 0.52
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OCCN(C)C)nc3c2cc(-c2cccc4cccc(C)c24)n3C)C[C@@H]1CC#N
InChIKey: JLVAGOYMSIUPNL-QHCPKHFHSA-N
Target: SOS1-KRAS (PROTEIN COMPLEX), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant/SOS1 (unknown origin) interaction incubated for 2 hrs in presence of GTP by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.67, ALogP 4.15, HBA 8, HBD 0, PSA 90.52, QED 0.31
Compound (SMILES): Cc1nnc2n1-c1sc3c(c1C(c1ccc(Cl)cc1)=N[C@H]2CC(=O)NCc1ccc(C(=O)NO)cc1)CCCC3
InChIKey: LVZIBPOTOMIFCD-QFIPXVFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 (1 to 482 residues) expressed in baculovirus infected insect cells using Ac-Leu-Gly-Lys(Tfa)-AMC as substrate incubated for 30 mins by fluorescence based analysis
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 575.09, ALogP 4.89, HBA 8, HBD 3, PSA 121.5, QED 0.22
Compound (SMILES): COc1cc(-c2ccnc3[nH]c(=O)[nH]c23)cc(OC)c1OC
InChIKey: ROXREQWFGLXHMV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (K57-E168) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells by 5-FAM-labeled (+)-JQJ based FP competition assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 301.3, ALogP 1.94, HBA 5, HBD 2, PSA 89.23, QED 0.77
Compound (SMILES): O=C(Nc1ccc(C(=O)N2CC(c3nc4ccccc4s3)C2)s1)[C@@H]1C[C@@H](OCCCCCO[C@H]2CN[C@H](C(=O)Nc3ccc(C(=O)N4CC(c5nc6ccccc6s5)C4)s3)C2)CN1
InChIKey: VWZLVLFHMBJNPX-KMYPOQQFSA-N
Target: YEATS domain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95619
Assay: Inhibition of human N-terminal GST tagged GAS41 (1 to 148 residues) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 925.2, ALogP 6.75, HBA 14, HBD 4, PSA 167.12, QED 0.08
Compound (SMILES): CC(C)Cn1cc(CCNS(=O)(=O)N(C)C)c2ccc(-c3ccc(C(F)(F)F)cc3)cc21
InChIKey: HNUANYCJXBWATK-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at his6-tagged human REV-ERBalpha LBD (281 to 614 residues) expressed in Escherichia coli assessed as increase in SMRT corepressor peptide requirement by TR-FRET assay incubated for 2 hrs by TR-FRET assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 467.56, ALogP 4.92, HBA 3, HBD 1, PSA 54.34, QED 0.51
Compound (SMILES): O=C1NC(Nc2cccc(OC(F)F)c2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: IRBWROIEALHOPH-NSIKDUERSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.38, ALogP 3.84, HBA 6, HBD 2, PSA 75.61, QED 0.67
Compound (SMILES): O=C(O)Cc1cccc(-c2ccc(OCc3c(-c4c(Cl)cccc4Cl)noc3C3CC3)cc2)c1
InChIKey: XHCAYTLNADBYKJ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR-LBD (unknown origin) using fluorescein-coactivator peptide incubated for 3 hrs by TR-FRET assay
Measurement: EC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 494.37, ALogP 7.4, HBA 4, HBD 1, PSA 72.56, QED 0.28
Compound (SMILES): CCCCCOP(=O)([O-])OC1=Cc2ccccc2Sc2c(OC)cccc21.[Na+]
InChIKey: AUTRFCHTZOYSIK-UHFFFAOYSA-M
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU induced calcium response incubated for 10 mins by calcium mobilization assay
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 406.44, ALogP 5.98, HBA 5, HBD 1, PSA 64.99, QED 0.43
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc4c(cc3OC)N(C(=O)CN(CC)CC)CC4)nc2N1C1CCCC1
InChIKey: COKMLSIYYSUCIR-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 535.69, ALogP 3.96, HBA 8, HBD 1, PSA 94.14, QED 0.52
Compound (SMILES): Nc1nonc1-c1nc2ccccc2n1CC(=O)Nc1cc(Cl)cc(Cl)c1
InChIKey: PTNCYBDSBAWRIM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition by DTNB-reagent based Ellman's colorimetric assay
Measurement: IC50 = 4.27 nM (pChEMBL 8.369999885559082)
Descriptors: MW 403.23, ALogP 3.61, HBA 7, HBD 2, PSA 111.86, QED 0.54
Compound (SMILES): CCOC(=O)C1=CN(C(=O)c2ccc(OC)cc2)C=C(C(=O)OCC)C1c1ccccc1
InChIKey: CKSRKLFNWBSFCH-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Binding affinity to N-terminal his-tagged human SIRT3 (114 to 380 residues) assessed as dissociation constant by SPR analysis
Measurement: Kd = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 435.48, ALogP 3.83, HBA 6, HBD 0, PSA 82.14, QED 0.62
Compound (SMILES): CC(=O)N1CCc2c(c(-c3cccc4cc(-c5ccc(C(=O)NCCCCCc6cccc7c6CN(C6CCC(=O)NC6=O)C7=O)nc5)ncc34)nn2C2CCOCC2)C1
InChIKey: WBYWTMBEFZPCDI-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Induction of CBP degradation in human RS4-11 cells incubated for 4 hrs by Western blot assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 808.94, ALogP 5.32, HBA 10, HBD 2, PSA 168.72, QED 0.13
Compound (SMILES): Clc1ccc(-c2nc3ccccn3c2-c2nnc(Cc3ccc(Cl)c(Cl)c3)o2)cc1
InChIKey: OQQRBZSNLLOZEQ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human recombinant GST-tagged CAR LBD incubated for 1 to 4 hrs in presence of fluorescein-labeled PGC1alpha by lanthascreen TR-FRET assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 455.73, ALogP 6.6, HBA 5, HBD 0, PSA 56.22, QED 0.31
Compound (SMILES): Clc1ccc(Cn2nnc(-c3cn(Cc4ccccc4)c4ccccc34)n2)cc1
InChIKey: SEUNEUMTLBOSLL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorochrome-tagged estrogen from human recombinant estrogen receptor-alpha incubated for 2 hr by competitive binding based microplate reader analysis
Measurement: IC50 = 110.6 nM (pChEMBL 6.960000038146973)
Descriptors: MW 399.89, ALogP 5.04, HBA 5, HBD 0, PSA 48.53, QED 0.42
Compound (SMILES): CN(C)S(=O)(=O)Nc1ccc(-n2[se]c3ccccc3c2=O)cc1
InChIKey: FUJRETZMZLTEAA-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro using protease substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 5 mins by FRET based assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 396.33
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)N1Cc2cc(Br)ccc2C1=O)C(=O)O
InChIKey: RFVXHSSWPXAORS-QKKBWIMNSA-N
Target: Syntenin-1/Syndecan-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34741
Assay: Inhibition of full length N-terminal GST-tagged human syntenin-1 expressed in Escherichia coli ER2566/syndecan2 (unknown origin) interaction incubated for 16 hrs by HTRF assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 481.35, ALogP 3.76, HBA 3, HBD 2, PSA 86.71, QED 0.56
Compound (SMILES): O=S(=O)(c1ccc(-c2ccnc3[nH]ccc23)cc1)C1CCCC1
InChIKey: OYISDLXHLPEOTC-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NEB9
Assay: Inhibition of VPS34 (unknown origin) by ADP hunter plus assay
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 326.42, ALogP 3.95, HBA 3, HBD 1, PSA 62.82, QED 0.79
Compound (SMILES): Cc1c(/C=C/n2nnnc2CN2CCCOC2)cccc1-c1ccccc1
InChIKey: ADLGFGDLTUVOME-ACCUITESSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity at human PD-1/PD-L1 interaction measured after 1 hr by HTRF assay
Measurement: IC50 = 944 nM (pChEMBL 6.03000020980835)
Descriptors: MW 361.45, ALogP 3.46, HBA 6, HBD 0, PSA 56.07, QED 0.7
Compound (SMILES): COc1cc(-c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)ccc1CN1CCCC1C(=O)NN
InChIKey: YQWVYVJVNYFVOS-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/PDL1 interaction incubated for 1 hr by HTRF assay
Measurement: IC50 = 76.22 nM (pChEMBL 7.119999885559082)
Descriptors: MW 493.99, ALogP 4.41, HBA 6, HBD 2, PSA 86.05, QED 0.3
Compound (SMILES): CCOC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BDMXFIMYKGLQAL-MEFZMRIGSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of human CK1 epsilon using casein and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.49, ALogP 3.16, HBA 6, HBD 2, PSA 75.61, QED 0.73
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2nc(-c3ccccc3)ccc2=O)cc1
InChIKey: RMJLRSRWJYESIB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using [Lys(Ac)9]-Histone H3(1-21)-GGK (Biotin) incubated for 30 mins by dual fluorescence assay
Measurement: IC50 = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 396.45, ALogP 3.79, HBA 5, HBD 2, PSA 90.01, QED 0.5
Compound (SMILES): COc1ccc(C2(c3nc(NCCN)c4ccc(N5CCN(C)CC5)cc4n3)CC2)cc1
InChIKey: XTLPTSDXAUSHCD-UHFFFAOYSA-N
Target: DDB1- and CUL4-associated factor 15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q66K64
Assay: Binding affinity to Avi-tagged DCAF1 (1073 to 1399 residues) (unknown origin) expressed in baculovirus infected in Sf9 insect cells by SPR analysis
Measurement: Kd = 5600 nM (pChEMBL 5.25)
Descriptors: MW 432.57, ALogP 2.84, HBA 7, HBD 2, PSA 79.54, QED 0.59
Compound (SMILES): Cc1nc2c(c(C)c1O)/C(=C/c1ccc3ccccc3n1)C(=O)N2
InChIKey: CSKXBCHNPARCGH-ZROIWOOFSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 using MEK1 as substrate incubated for 40 mins by gamma33P-ATP based scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.35, ALogP 3.44, HBA 4, HBD 2, PSA 75.11, QED 0.67
Compound (SMILES): NC(=O)[C@H]1CCCN1Cc1ccc(COc2cccc(OCc3ccccc3)c2)cc1
InChIKey: ALKFQRUXRAJFRN-RUZDIDTESA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) using D-Sph as substrate incubated for 40 mins by ADP-Glo Plus luminescence kinase assay
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 416.52, ALogP 4.29, HBA 4, HBD 1, PSA 64.79, QED 0.57
Compound (SMILES): CN(C(=O)N1CCC(CC(=O)N(c2ccccc2)C2CCCC(F)(F)C2)(C(=O)O)CC1)c1ccc(F)cc1
InChIKey: XDAMPZBBTSHWQI-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Displacement of ([125I]-Tyr4)-Angiotensin-II from recombinant human AT2R by gamma scintillation counter assay
Measurement: Ki = 0.311 nM (pChEMBL 9.510000228881836)
Descriptors: MW 531.58, ALogP 5.55, HBA 3, HBD 1, PSA 81.16, QED 0.53
Compound (SMILES): CC(C)Oc1ccc(COc2ccc3c(c2)CCN(CCCC(=O)O)C3)cc1C#N
InChIKey: GMRSUFIHLAITLI-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) expressed in human HEK293/Galpha15 cells assessed as Ca2+ activation measured for 2 hrs by FLIPR analysis
Measurement: EC50 = 97.12 nM (pChEMBL 7.010000228881836)
Descriptors: MW 408.5, ALogP 4.15, HBA 5, HBD 1, PSA 82.79, QED 0.67
Compound (SMILES): COc1nnc(NC(=O)c2cnc(C)cc2-c2ccc(C(C)(C)C)cc2)s1
InChIKey: YOXPSIPKSATXMO-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta (1 to 899 residues) ATPase activity using dT50 single strand DNA as substrate by NADH oxidation-coupled enzymatic assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 382.49, ALogP 4.47, HBA 6, HBD 1, PSA 77, QED 0.72
Compound (SMILES): COc1cc(-c2ccc(NC(=O)c3ccc4[nH]ncc4c3)cc2)cc(OC)c1OC
InChIKey: RFNBSOIKUHCWBH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B assessed as reduction in 4-hydroxyquinoline formation using kynuramine as substrate incubated for 50 mins by spectrofluorimetric analysis
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.44, ALogP 4.51, HBA 5, HBD 2, PSA 85.47, QED 0.49
Compound (SMILES): Cn1ncc2c(NC(C)(C)C)nc(NC[C@H](N)c3ccc(C#N)cc3)nc21
InChIKey: VWMNAMBLXAQKBF-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 364.46, ALogP 2.56, HBA 8, HBD 3, PSA 117.47, QED 0.64
Compound (SMILES): COc1ccc(-c2ocnc2C(=O)NCCCCNC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1F
InChIKey: HMRJBELTUBNQLW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEE as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 567.7, ALogP 6.05, HBA 6, HBD 3, PSA 113.69, QED 0.24
Compound (SMILES): CN1CCN(CC(=O)Nc2sc3c(c2C(=O)NCc2ccccc2)CCCC3)CC1
InChIKey: XOHCSNDGRJYTBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GST-tagged RORgammaT LBD (unknown origin) expressed in insect cells assessed as inhibition of biotinyl-NH-Ahx NSHQKVTLLQLLLGHKNEEN-CONH coactivator peptide recruitment at pH 7.4 at 293K by TR-FRET assay
Measurement: IC50 = 1.17 nM (pChEMBL 8.930000305175781)
Descriptors: MW 426.59, ALogP 2.74, HBA 5, HBD 2, PSA 64.68, QED 0.75
Compound (SMILES): CC(=O)O[C@H]1[C@@H]2C(=O)c3c(C)cc(O)c4c3[C@@]1(COC4=O)C1=C2c2c(C)cc(O)c3c(=O)n(-c4ccc5ncccc5c4)cc(c23)C1=O
InChIKey: NBHWBCBYYZGNFQ-MZKCMCNWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of wild type N-terminal 6 his tagged human PTP1B (1 to 400 residues) expressed in Escherichia coli (Rosetta, DE3) using p-NPP as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by absorbance based analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 640.6, ALogP 4.38, HBA 11, HBD 2, PSA 162.09, QED 0.26
Compound (SMILES): O=S(=O)(c1ccc(OC(F)F)cc1)N1C2CCC1CC(NC1CCOCC1)C2
InChIKey: LZHKMDDWGOXMPM-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15125
Assay: Inhibition of human EBP isolated from HEK293T cells assessed as reduction in dihydrolathosterol-d5 formation using zymosterol-d5 as substrate pre incubated for 30 mins followed by substrate addition and incubated at 37 degC for 4 hrs by LC-APCI MRM MS analysis
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 416.49, ALogP 2.74, HBA 5, HBD 1, PSA 67.87, QED 0.77
Compound (SMILES): COc1ccc(/C=C\c2c(CC=C(C)C)c(O)cc3c2CCC(C)(C)O3)cc1O
InChIKey: IYCGBIASDVDADJ-YFHOEESVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 9397.23 nM (pChEMBL 5.03000020980835)
Descriptors: MW 394.51, ALogP 5.89, HBA 4, HBD 2, PSA 58.92, QED 0.49
Compound (SMILES): COc1ccc2/c(=N/O)cc(C(=O)N3CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC3)oc2c1
InChIKey: SJBLINUKRIQNGT-RELWKKBWSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO1 measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 488.48, ALogP 1.79, HBA 9, HBD 1, PSA 155.79, QED 0.32
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CC[C@H]3CC[C@H](NC(N)=O)CC3)CC2)c1
InChIKey: HFXHNRQNXGVDMC-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 423, ALogP 3.65, HBA 4, HBD 2, PSA 70.83, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1)c1ccccc1OC(F)(F)F
InChIKey: JRGDBDUZWSWEEM-UHFFFAOYSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Negative allosteric modulator activity at human Pancreatic lipase using DDAO-ol as fluorescent substrate preincubated for 3 mins followed by substrate addition measured after 20 mins by microplate reader assay
Measurement: IC50 = 15750 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.22, ALogP 6.94, HBA 3, HBD 1, PSA 47.56, QED 0.47
Compound (SMILES): O=C(Nc1cc(-c2ccc3c(OCCCNC4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)ccn1)c1ccccc1
InChIKey: BJRRGOKDCSOBTM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodine as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 13502 nM (pChEMBL 4.869999885559082)
Descriptors: MW 588.71, ALogP 6.13, HBA 7, HBD 2, PSA 96.7, QED 0.14
Compound (SMILES): COc1ccccc1C(=O)n1nc(-c2ccccc2)nc1NCc1ccc(Cl)s1
InChIKey: WYPYYUPYCYVRGI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using S-2238 as chromogenic substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by absorbance based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.91, ALogP 4.97, HBA 7, HBD 1, PSA 69.04, QED 0.47
Compound (SMILES): CCCNS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1cc(Cl)ccc1OC)C2
InChIKey: KQBHAAQFDPDMLS-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse JJ74.A1 cells assessed as inhibition of LPS/ATP-induced IL-1 beta release stimulated with LPS for 4.5 hs followed by incubation with compound for 30 mins and ATP addition for 30 mins by ELISA
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 422.93, ALogP 2.93, HBA 4, HBD 2, PSA 84.5, QED 0.72
Compound (SMILES): COCC(N)CNc1nc(NCc2ccc(C)c(Cl)c2)c2cnn(C)c2n1
InChIKey: QLGMXQGFYBHPNT-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Inhibition of BCDIN3D (unknown origin) using mini-helix and SAM as substrate incubated for 1 hr by RapidFire High Throughput mass spectrometry
Measurement: IC50 = 4305 nM (pChEMBL 5.369999885559082)
Descriptors: MW 389.89, ALogP 2.32, HBA 8, HBD 3, PSA 102.91, QED 0.54
Compound (SMILES): Cc1ccnc(-c2nc(Nc3ccc4ncsc4c3)c3ccccc3n2)c1
InChIKey: ADRJFGNFDRSJKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15139
Assay: Binding affinity to PKD1 (unknown origin) assessed as dissociation constant
Measurement: Kd = 56 nM (pChEMBL 7.25)
Descriptors: MW 369.45, ALogP 5.35, HBA 6, HBD 1, PSA 63.59, QED 0.46
Compound (SMILES): CCNc1cccc(Nc2c(CC(F)(F)F)cccc2CC(F)(F)F)n1
InChIKey: NLJJOSJBCZAPCM-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase PptT (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: O33336
Assay: Inhibition of Mycobacterium tuberculosis H37Rv PptT by BpsA-coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 377.33, ALogP 5.47, HBA 3, HBD 2, PSA 36.95, QED 0.66
Compound (SMILES): COCc1ccnc(OCc2cn(-c3ccc(F)c(OC(F)F)c3)nn2)n1
InChIKey: BZQOGTTUTCCEIL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: NR2B standard assay: NMDA receptors are ion channels that are highly permeable to Ca2+ ions, rendering it possible to monitor NMDA receptor function using cell-based calcium flux assay. In this assay, co-agonists glutamate and glycine are added to cells heterologously expressing human GluN1/GluN2B NMDA receptors to initiate cellular Ca2+ influx. The time course of the changes in intracellular calcium is measured using a fluorescent dye and a FLIPR (Fluorometric Imaging Plate Reader) device.Twenty four hours before measurements, the expression of the NMDA receptors in the stable cell line is induced with Tet-On inducible system in the presence of a non-selective NMDA receptor blocker. On the day of the experiment, cell culture media is carefully washed and the cells are loaded with Calcium 5 Dye Kit (Molecular Devices) in dye loading buffer containing 149 mM NaCl, 4 mM KCl, 2 mM CaCl2, and 1.5 mM MgCl2, 10 mM HEPES and 5 mM D-glucose; pH 7.4. After 1 h incubation at the room temperature, the dye is washed away with the assay buffer (149 mM NaCl (standard assay) or 150 mM (HTS assay), 4 mM KCl (standard assay) or 3 mM (HTS assay), 2 mM CaCl2, 0.01 mM EDTA, 10 mM HEPES and 5 mM D-glucose; pH 7.4) In the FLIPR TETRA reader, various concentrations of the test compounds are added to the cells for 5 min while fluorescence is monitored to detect potential agonist activity. Next, co-agonists, glutamate and glycine are added for another 5 minutes. The concentration of glutamate corresponding to ¿EC80 (standard assay) or EC40 (HTS assay) is used to maximize the assay's signal window or the ability to detect NMDA receptor antagonists and negative allosteric modulators, respectively. A saturating concentration (10 μM) of glycine is also present in the assay. A non-selective NMDA receptor antagonist, (+)MK-801 is used as a positive control for antagonist activity. The fluorescent signal in the presence of test compounds is quantified and normalized to the signal defined by the appropriate control wells.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.31, ALogP 2.52, HBA 8, HBD 0, PSA 84.18, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc(-n3cnc4ccc(-c5ccc(OCCCN(C)C)nc5)nc43)cc2)cc1
InChIKey: LMTHPIVMJAHXIY-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of human ATM kinase using p53 as substrate by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.58, ALogP 5.49, HBA 7, HBD 0, PSA 65.3, QED 0.26
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc(-c2cc(F)c(NC(=O)C3=C(C(=O)NO)CCC3)c(F)c2)c1
InChIKey: FSUASWNEEUYVRO-FIBGUPNXSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at human Nurr1-LBD transfected in HEK293T cells co-transfected with pFR-Luc/pRL-SV40 assessed as transfection efficiency by measuring luciferase activity measured after 16 hrs by Gal4 hybrid reporter gene assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 388.37, ALogP 3.56, HBA 4, HBD 3, PSA 87.66, QED 0.54
Compound (SMILES): NC(=O)c1nc(C(=O)O)nc2c1[nH]c(=O)n2-c1ccccc1
InChIKey: NUYBVPQCOKBOIQ-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of N-terminal GST-fusion protein tagged full length human CK2alpha1 (1 to 391 residues) expressed in baculovirus expression system co-expressing human His-tagged CK2beta using CK2tide as substrate incubated for 1 hrs in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.25, ALogP -0.09, HBA 6, HBD 3, PSA 143.96, QED 0.62
Compound (SMILES): CC1CNCCC12C=Cc1ccc(Cl)cc1O2
InChIKey: XFORLCSWVOJYSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 249.74, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): O=C(CCN1Cc2ccccc2C1)c1ccc2c(c1)SCCO2
InChIKey: NFAXNGXJKBHFSC-UHFFFAOYSA-N
Target: G/T mismatch-specific thymine DNA glycosylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13569
Assay: Inhibition of TDG (unknown origin) mismatch repair activity using double-stranded DNA probe T1-T2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 325.43, ALogP 3.76, HBA 4, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(C)c1cc(N[C@H]2CC[C@H](N)C2)n2nccc2n1
InChIKey: CEWWVKCNKXKZPU-QWRGUYRKSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of human CDK9/Cyclin T1 preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 259.36, ALogP 2.14, HBA 5, HBD 2, PSA 68.24, QED 0.89
Compound (SMILES): Cl.Cl.N[C@@H](Cc1ccc(OCC(O)CN2CCC(c3noc4cc(F)ccc34)CC2)cc1)C(=O)O
InChIKey: OSUHMZCOSMNOBG-LPPOUWJRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibition of 5HT2A receptor (unknown origin) expressed in HEK293 cells by FLIPR Calcium 6 dye based assay
Measurement: IC50 = 2.15 nM (pChEMBL 8.670000076293945)
Descriptors: MW 457.5, ALogP 2.54, HBA 7, HBD 3, PSA 122.05, QED 0.45
Compound (SMILES): CC[C@H](C(=O)Nc1cccc2c(-c3nc(Nc4cccc(S(C)(=O)=O)c4F)ncc3C)c[nH]c12)N1CCN(C)CC1
InChIKey: IVRBIACRKQZTJW-HSZRJFAPSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Enzyme Inhibition Assay: Enzyme inhibition studies were performed using recombinant JAK1 (amino acids 866-1154, Life Technologies, #PV4774, Carlsbad, Calif.), JAK2 (amino acids 831-1132, AstraZeneca R&D Boston), or JAK3 (amino acids 781-1124, AstraZeneca R&D Boston) under buffer conditions of 50 mM HEPES pH 7.3, 1 mM DTT, 0.01% Tween-20, 50 μg/ml BSA, and 10 mM MgCl2. JAK enzyme was expressed as N-terminal GST fusion in insect cells and purified by glutathione-affinity and size-exclusion chromatographies. Enzymes were assayed at their approximated high end of physiological ATP concentration of 5 mM, in the presence of inhibitor dosed at 30, 3, 0.3, 0.03, 0.003 and 0 μM final test concentrations.For JAK1, 4 nM of enzyme was incubated with 1.5 μM peptide substrate (FITC-C6-KKHTDDGYMPMSPGVA-NH2 (SEQ ID NO:1), Intonation, Boston, Mass.). For JAK2, 0.3 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NH2 (SEQ ID NO:2), Intonation, Boston, Mass.), For JAK3, 0.1 nM enzyme was incubated with 1.5 μM peptide substrate (5FAM-GEEPLYWSFPAKKK-NII2 (SEQ ID NO:2), Intonation, Boston, Mass.). Phosphorylated and unphosphotylated peptides were separated and quantified by a Caliper LC3000 system (Caliper Life Sciences, MA) for calculating percent inhibition.
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 579.7, ALogP 4.18, HBA 8, HBD 3, PSA 123.32, QED 0.28
Compound (SMILES): N#Cc1cccc2c1CC(NCCCC1CN(c3ccc4c(n3)NC(=O)CO4)C(=O)O1)C2
InChIKey: ITBJNHRCCGGAEF-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase ATPase activity incubated for 80 mins
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 433.47, ALogP 2.15, HBA 7, HBD 2, PSA 116.58, QED 0.67
Compound (SMILES): COc1c(COc2ccc(CNCCNC(C)=O)c(OCc3ccc(C#N)cc3)c2)cccc1-c1ccccc1
InChIKey: LFEDKECTARNXMW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 interaction (unknown origin) incubated for 1 hr by HTRF assay
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 535.64, ALogP 5.62, HBA 6, HBD 2, PSA 92.61, QED 0.22
Compound (SMILES): COc1ccc(Cc2nnc(N3CCN(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)CC3)c3ccccc23)cc1
InChIKey: JJPAZEYTVSKMAD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) by FRET assay
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 555.99, ALogP 6.26, HBA 5, HBD 1, PSA 70.59, QED 0.31
Compound (SMILES): C/C=C\Cc1cc(/C=C/C(=O)O)cc(C(=O)NCc2ccc(C)cc2)c1
InChIKey: BLYWHFTVWVWKCE-CSWDMDPZSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant AKR1C3 (unknown origin) dehydrogenase activity by measuring NADH formation by spectrophotometry
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 349.43, ALogP 4.14, HBA 2, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccc([N+](=O)[O-])cc2)C2C(=O)C(Br)(Br)[C@H]2[S+]1[O-]
InChIKey: YIRAWUKVBJSZBD-OWTODPTHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal SARS-CoV-2 Main protease expressed in Escherichia coli using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 5 mins followed by compound addition and measured after 20 mins by FRET analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.17, ALogP 2.85, HBA 6, HBD 0, PSA 109.57, QED 0.2
Compound (SMILES): CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1C[C@@H](OC(C)(C)C)C[C@H]1C(=O)N[C@H](C=O)C[C@@H]1CCNC1=O
InChIKey: SSXXVUXAHDLVTH-HVTWWXFQSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease expressed in Escherichia coli BL21(DE3) cells using DABCYL-KTSAVLQSGFRKM-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 20290 nM (pChEMBL 4.690000057220459)
Descriptors: MW 524.66, ALogP 1.53, HBA 7, HBD 3, PSA 143.14, QED 0.39