lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(-c2ccnc3[nH]ccc23)ccc1NC(=O)[C@H](N)CC(C)C
InChIKey: UCMCHJYGBFFBBO-MRXNPFEDSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 352.44, ALogP 3.55, HBA 4, HBD 3, PSA 93.03, QED 0.63
Compound (SMILES): COc1ccc(Nc2ncc3c(n2)N(C2CCOCC2)Cc2nccn2-3)c(C)c1
InChIKey: DUFBQRCYARGKGP-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.46, ALogP 3.22, HBA 8, HBD 1, PSA 77.33, QED 0.73
Compound (SMILES): Cc1nc(C(=O)c2cncnc2N[C@@H]2C[C@H](CCc3ccc4cc(Br)c(N)nc4c3)[C@@H](O)[C@H]2O)cs1
InChIKey: LSPVIMKINADUSI-NCNURKBJSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 225.8 nM (pChEMBL 6.650000095367432)
Descriptors: MW 569.48, ALogP 3.52, HBA 10, HBD 4, PSA 147.14, QED 0.25
Compound (SMILES): Cc1nc(Cn2ncc(C(=O)NC[C@@]3(C4CC4)NC(=O)NC3=O)n2)cs1
InChIKey: AFSMNPGTTHAVFU-HNNXBMFYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 375.41, ALogP -0.19, HBA 8, HBD 3, PSA 130.9, QED 0.6
Compound (SMILES): CSCC[C@@H](NC(=O)CNC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)NCC(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCNC(=N)N)C(=O)N1CCC[C@@H]1C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCNC(=N)N)C(=O)O
InChIKey: BZPRTVOBBMZQKK-NBMAFENMSA-N
Target: Neuropilin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14786
Assay: Binding affinity to NRP1 (unknown origin) by MST analysis
Measurement: Kd = 105.6 nM (pChEMBL 6.980000019073486)
Descriptors: MW 2898.36
Compound (SMILES): C#CCCC(=O)NCCOc1ccc(C)c(C(=O)N[C@H](C)c2cccc3ccccc23)c1
InChIKey: LSLHFBGPWBHPAW-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 428.53, ALogP 4.55, HBA 3, HBD 2, PSA 67.43, QED 0.39
Compound (SMILES): COc1cc(C)ccc1NC(=O)C1(c2ccccc2C(C)C)CCN(C)CC1
InChIKey: OQLLMWUHODFBDP-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 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 380.53, ALogP 4.73, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): Cc1ccc(CC2CN(C(=O)C3C(C)(C)[C@@H]4CC[C@]3(C)C4)N=C2c2ccc(Cl)c(C)c2)cc1
InChIKey: WOYHPWTXYRPOJU-CMBQMBOTSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin)
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.07, ALogP 6.82, HBA 2, HBD 0, PSA 32.67, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)CN)[C@@H](C)O)CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)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](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)CSCCC3=O
InChIKey: DUVBIUWTVUOFMI-YOSJPWRZSA-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 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 2425.67
Compound (SMILES): Cc1cnc(-c2cnn(C)c2)cc1Nc1ncc2c(n1)N(C1CCOCC1)Cc1nccn1-2
InChIKey: BNUCVDMLZHBTQG-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human full-length DNA-PK using EPPLSQEAFADLWKK as substrate incubated for 60 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 443.52, ALogP 3.01, HBA 10, HBD 1, PSA 98.81, QED 0.51
Compound (SMILES): O=C1[C@H](c2ccc3c(c2)OCO3)[C@@H](c2ccc3c(c2)OCO3)N1C1CCN(C(=O)n2nnc3ccccc32)CC1
InChIKey: HUBLNPLJLOMWAH-KAYWLYCHSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of rat MAGL expressed in human HeLa cells using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured after 30 mins by scintillation counting analysis
Measurement: IC50 = 2003 nM (pChEMBL 5.699999809265137)
Descriptors: MW 539.55, ALogP 3.69, HBA 9, HBD 0, PSA 108.25, QED 0.36
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC12CC3CC(CC(C3)C1)C2)N(Cc1ccccc1)C(=O)CCl
InChIKey: UHWWQVIZIUYBQB-JHLQHZFVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease using DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 445.05, ALogP 5, HBA 2, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)n(C2CCN(C(=O)C4CC4)CC2)c(=O)n3C)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: XELMHMITWCBNPR-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 = 1.01 nM (pChEMBL 9)
Descriptors: MW 694.88, ALogP 5.13, HBA 8, HBD 2, PSA 121.67, QED 0.25
Compound (SMILES): COc1ccc(-c2cc(OCCCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cn1
InChIKey: GDTOSPRAGXEUCT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by ADP-Glo assay
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 519.61, ALogP 5.85, HBA 7, HBD 2, PSA 112.25, QED 0.19
Compound (SMILES): C[C@@H](COCCC(=O)N1CCN2c3ncc(Cl)cc3OCC[C@@H]2C1)Nc1cn[nH]c(=O)c1C(F)(F)F
InChIKey: UINWWPHJAVCNLC-DZGCQCFKSA-N
Target: Protein mono-ADP-ribosyltransferase TIPARP (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z3E1
Assay: Inhibition of PARP7 (unknown origin) incubated for 1 hr by chemiluminescence based microplate reader assay
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 530.94, ALogP 2.54, HBA 8, HBD 2, PSA 112.68, QED 0.53
Compound (SMILES): C[C@@H](Nc1c[nH]c(=O)c(C(=O)Nc2ccc(CN3CCN(C)CC3)cc2)c1)c1ccc(Cl)cc1Cl
InChIKey: DPCZJOGYKUAWAA-QGZVFWFLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) by ELISA
Measurement: IC50 = 63.4 nM (pChEMBL 7.199999809265137)
Descriptors: MW 514.46, ALogP 4.85, HBA 5, HBD 3, PSA 80.47, QED 0.42
Compound (SMILES): CS(=O)(=O)CCCCS(=O)(=O)c1cncnc1Nc1ccc(C#N)cc1
InChIKey: OMCCUSVDZBXCOX-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in HEK293-A cells harboring FDXR/FDX using deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 394.48, ALogP 1.69, HBA 8, HBD 1, PSA 129.88, QED 0.67
Compound (SMILES): C[C@@H](Nc1cc(N2CCN(C(N)=O)CC2)nc2nc(C3CCC3)nn12)c1ccc2ccccc2c1
InChIKey: VPSJYJFFXUZBBI-QGZVFWFLSA-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 = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 470.58, ALogP 3.92, HBA 7, HBD 2, PSA 104.68, QED 0.46
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)/C=C/[C@H](Cc2ccc(C(=O)O)cc2)NC1=O
InChIKey: PWMRLJZAYIUSAF-CKWFMCAISA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of 20S proteasome beta-5 in human erythrocytes using Suc-LLVY-AMC as substrate by AK-740 assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 646.83, ALogP 4.62, HBA 5, HBD 5, PSA 153.7, QED 0.17
Compound (SMILES): O=C1O[C@@H](CO)CN1c1ccc(-c2ccc(/C=N/N3CCS(=O)(=O)CC3)nc2)c(F)c1
InChIKey: YBYXPERTEITLBD-TVSCDJBNSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using alpah-naphthoflavone as substrate preincubated with compound for 5 mins followed by substrate addition and measured after 120 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 448.48, ALogP 1.27, HBA 8, HBD 1, PSA 112.4, QED 0.69
Compound (SMILES): CNC(=O)c1ncn2cc(-c3c(F)ccc(NS(=O)(=O)c4cc(F)cnc4OC)c3F)ccc12
InChIKey: IRLYMMZQCUWWRO-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) using GFP-eIF2alpha as substrate incubated for 1.5 hrs in presence of ATP by plate reader analysis
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 491.45, ALogP 2.98, HBA 7, HBD 2, PSA 114.69, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(C2(CCCC)CC2)c(C(=O)N(C)C)c1O
InChIKey: ONZCWHNGJMOHQQ-RBUKOAKNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 411.59, ALogP 6.04, HBA 3, HBD 2, PSA 60.77, QED 0.54
Compound (SMILES): Fc1ccc(Nc2nc(-c3cnc4ncccn34)cs2)cc1
InChIKey: FLXJSOZZGPYQHZ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition of recombinant human PKM2 expressed in Escherichia coli preincubated for 30 mins followed by beta-NADH addition and measured over 20 mins by LDH-coupled enzyme assay
Measurement: IC50 = 116.9 nM (pChEMBL 6.929999828338623)
Descriptors: MW 311.35, ALogP 3.74, HBA 6, HBD 1, PSA 55.11, QED 0.63
Compound (SMILES): COc1cc(N2CCN(c3cc(-c4ccccc4O)nnc3N)CC2)ccn1
InChIKey: JLUSJUYKUYJTBL-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Binding affinity to his-tagged BRM bromodomain (unknown origin) by alpha-LISA assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 378.44, ALogP 2.16, HBA 8, HBD 2, PSA 100.63, QED 0.71
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@H]4c4ccccc4NC(=O)c4ccc(Cl)c(Cl)c4)[C@@H](C2)N(CC2CC2)CC[C@]315
InChIKey: SDTDMJAFVFSTRT-CTOKTTQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat MOR receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting method
Measurement: Ki = 674.5 nM (pChEMBL 6.170000076293945)
Descriptors: MW 645.63, ALogP 7.65, HBA 5, HBD 1, PSA 60.03, QED 0.29
Compound (SMILES): O=C(O)CCOc1nc(Cl)cc(N2CCCc3ccc(Cl)cc32)n1
InChIKey: XYLDRLPXHZJVCX-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Partial agonist activity at recombinant human RXR alpha LBD (223 to 462 residues) expressed in Escherichia coli Rosetta incubated for 16 hrs by Gal4-hybrid reporter gene based Dual-glo luciferase assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 368.22, ALogP 3.72, HBA 5, HBD 1, PSA 75.55, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cscn1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: GWVHGLSTJNZJEL-QKDODKLFSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Binding affinity to recombinant human TMPRSS6 using Boc-QAR-AMC as substrate assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 690.9, ALogP 3.57, HBA 9, HBD 6, PSA 192.05, QED 0.04
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2ccc(-c3cc(F)cc(F)c3)cn2)CC1
InChIKey: NNFANQLLCHUALY-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.46, ALogP 3.83, HBA 4, HBD 1, PSA 69.3, QED 0.52
Compound (SMILES): O=C(/C=C/CN1CCCCC1)Nc1ccc2ncnc3c2c1C=CN3c1ccc(OCc2ccccn2)c(Cl)c1
InChIKey: ZITZYNQSTDWKGI-SOFGYWHQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 3.57 nM (pChEMBL 8.449999809265137)
Descriptors: MW 553.07, ALogP 6.36, HBA 7, HBD 1, PSA 83.48, QED 0.25
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: MGNPHBCROHIVEP-QXTIUPHPSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of recombinant human MMP7 assessed as enzyme activity by measuring fluorescence using fluorogenic peptide substrate
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 827.24, ALogP 2.98, HBA 9, HBD 7, PSA 250.06, QED 0.1
Compound (SMILES): O=C(Nc1ccc(Br)c(F)c1)c1ccc2c(c1)OCCO2
InChIKey: CYLYVYMONCSAQK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A incubated for 15 mins by Amplex Red reagent and horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.16, ALogP 3.61, HBA 3, HBD 1, PSA 47.56, QED 0.9
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(c3ccc(Cl)cc3)CC2)c2ccccc21
InChIKey: YULZIIDXVGABOU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 25.65 nM (pChEMBL 7.590000152587891)
Descriptors: MW 370.88, ALogP 4.15, HBA 4, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CCC(=O)Nc1cc2c(Oc3ccc(NC(=O)CCCc4ccc(F)cc4)cc3F)ncnc2cc1OC
InChIKey: PGGBWIJMXQPVBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 6874 nM (pChEMBL 5.159999847412109)
Descriptors: MW 520.54, ALogP 6.02, HBA 6, HBD 2, PSA 102.44, QED 0.27
Compound (SMILES): Cc1ccc(OCCN)cc1C(=O)N[C@H](C)c1cccc(-c2cnn(Cc3ccccc3)c2)c1
InChIKey: PSTOCOQDQANOCG-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 454.57, ALogP 4.74, HBA 5, HBD 2, PSA 82.17, QED 0.38
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C(C)C)c3cc(Br)c(C=O)nc23)ncc1C#N
InChIKey: HDDCVIIBSNLIGT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 485.34, ALogP 3.77, HBA 8, HBD 2, PSA 121.93, QED 0.37
Compound (SMILES): COCCN(CCc1ccc(Br)cc1)C1CCN(c2nccs2)CC1
InChIKey: ZIMCMBNSEPJKGB-UHFFFAOYSA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61362
Assay: Binding affinity to mouse His-tagged CHI3L1 assessed as dissociation constant incubated for 10 mins by NT647 fluorescent dye based microscale thermophoresis assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 424.41, ALogP 4.07, HBA 5, HBD 0, PSA 28.6, QED 0.64
Compound (SMILES): N#Cc1ccc(CNC(=O)c2ncc3nc(NCCO)ccc3c2O)cn1
InChIKey: XCSAWJPODQMRTL-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 364.37, ALogP 0.94, HBA 8, HBD 4, PSA 144.05, QED 0.51
Compound (SMILES): Nc1nc(/C(=N/O[C@@H](C(=O)O)C2CCC(F)(F)CC2)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(CSCCNC(=O)c4ccc(O)c(O)c4Cl)CS[C@H]23)cs1.O=C(O)C(F)(F)F
InChIKey: DCVFWLZQXQOJPL-ISJVETAHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by whole cell Qpatch assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 805.26, ALogP 2.69, HBA 14, HBD 7, PSA 254.07, QED 0.05
Compound (SMILES): CC(C)CCC(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: LQEZQODHHFAJQF-UHFFFAOYSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 307.4, ALogP 4.6, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): COc1ncc(-c2nc(-c3ccc(F)cc3)cn2[C@H]2CC[C@H](O)CC2)cn1
InChIKey: WKGQEAHSEGUETD-QAQDUYKDSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) assessed as fluorescence intensity by ADP-Glo kinase assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 368.41, ALogP 3.63, HBA 6, HBD 1, PSA 73.06, QED 0.76
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4O[C@H]2[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H]2CSCC(=O)N[C@H](Cc4ccc(O)cc4)C(=O)N[C@H](C)C(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)N[C@@H]([C@H](C)O)C(=O)N[C@@H]([C@H](C)O)C(=O)N2)[C@@H](C)O)CCC3C1C5
InChIKey: FVQHQZDMDWPGKJ-OWJGMJJSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]DPN from mouse KOR stably expressed in HEK293T cell membrane assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1303.5
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)NCC(=O)N1CC[C@@H](CN)C1
InChIKey: LDKQUORHLXYMRJ-LITSAYRRSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 656.83, ALogP 3.5, HBA 7, HBD 4, PSA 148.92, QED 0.23
Compound (SMILES): Cc1onc(-c2c(Br)cccc2Br)c1C(=O)O/N=C(\N)c1ccccn1
InChIKey: POPQRBIVDLIGRH-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of fluorescent A3R antagonist CA200645 from nanoluciferase-tagged human A3R expressed in HEK293T cells by NanoBRET assay
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 480.12, ALogP 4.05, HBA 6, HBD 1, PSA 103.6, QED 0.26
Compound (SMILES): CC(C)c1ccc(CC(C)c2sc(N)nc2C(=O)O)cc1
InChIKey: FNKMDTXRMVZUEY-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of N-terminal His6-tagged CSN5 (2 to 257 residues) (unknown origin) transfected in Transetta cells preincubated for 20 mins followed by N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-3-(2-(5-methyl-[1,1'-biphenyl]-2-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl)propanamide probe addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 13490 nM (pChEMBL 4.869999885559082)
Descriptors: MW 304.42, ALogP 3.89, HBA 4, HBD 2, PSA 76.21, QED 0.88
Compound (SMILES): Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1NCC(=O)N1CCC(N)CC1
InChIKey: QIGCMKYIJHDOEO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1456 nM (pChEMBL 5.840000152587891)
Descriptors: MW 536.65, ALogP 4.19, HBA 7, HBD 3, PSA 109.82, QED 0.42
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc3c2c1CCN3c1ccc(F)c(Cl)c1
InChIKey: XHZSUEXQZOQCLO-ONEGZZNKSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 51.64 nM (pChEMBL 7.289999961853027)
Descriptors: MW 425.89, ALogP 4.17, HBA 5, HBD 1, PSA 61.36, QED 0.62
Compound (SMILES): CP(C)(=O)c1cccc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: XAQRVVLOLCCQEB-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 425.5, ALogP 4.25, HBA 6, HBD 3, PSA 82.7, QED 0.43
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2cc(S(C)(=O)=O)ccc2CN3)CCNCC1
InChIKey: YCBUGJIVNPHTAO-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 541.72, ALogP 4, HBA 10, HBD 3, PSA 122.54, QED 0.44
Compound (SMILES): C[C@@H]1CN(C)CC[C@@H]1c1cc(-c2ccncc2)c(-c2ccc(F)cc2)[nH]1.Cl.Cl
InChIKey: GZOOROPGDJTVTB-HOOCCGKBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in baculovirus infected insect cells using midazolam as substrate incubated for 30 mins in presence of NADPH by UPLC-MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.45, ALogP 4.94, HBA 2, HBD 1, PSA 31.92, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)C2(c3ccccc3C(C)C)CN(C(=O)c3n[nH]c(O)n3)C2)c(OC(F)F)n1
InChIKey: VNSQKDOQBGRKNZ-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPAR1 in Tango EDG2-bla U2OS human cells assessed as LPA-induced beta-arrestin-2 recruitment pretreated with compound for 30 mins followed by LPA-induction and measured after 16 hrs by FRET assay
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 486.48, ALogP 2.97, HBA 7, HBD 3, PSA 133.33, QED 0.47
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncncc4C(=O)c4c[nH]cn4)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: QGBZPPITZINMPE-AVYAGANSSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 538.41, ALogP 2.48, HBA 9, HBD 5, PSA 162.93, QED 0.22
Compound (SMILES): O=C(CSc1nc(Cc2ccc(-c3ccccc3)cc2)cc(=O)[nH]1)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIKey: WXXGVMRHAZZSJZ-UHFFFAOYSA-N
Target: NAD-dependent protein lipoamidase sirtuin-4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6E7
Assay: Inhibition of N-terminal His-tagged recombinant human Sirt4 (25 to 314 residues) expressed in Escherichia coli CodonPlus(DE3) cells using Fluo-HMG-Lys as substrate preincubated for 20 mins followed by NAM addition and measured after 45 mins in presence of NAD+ by fluorescence based assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 619.71, ALogP 4.96, HBA 10, HBD 2, PSA 165.02, QED 0.1
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(N)nc2N)cc1CC(C)C
InChIKey: QSPAKDJYOVTVFI-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 = 24.2 nM (pChEMBL 7.619999885559082)
Descriptors: MW 330.43, ALogP 3.76, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): CN(CCN)Cc1ccccc1OCc1ccc(Cl)cc1.Cl.Cl
InChIKey: MLIGVCDYNONMTC-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 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 304.82, ALogP 3.31, HBA 3, HBD 1, PSA 38.49, QED 0.85
Compound (SMILES): CN(c1ccc(C#N)cc1)C1CN(C[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)C1
InChIKey: BBASIOYMFZNQGO-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR in human LNCaP cells assessed as reduction in R1881-induced AR transcriptional activity preincubated for 60 mins followed by R1881 addition and measured after 24 hrs by Steady-Glo reagent based luciferase assay
Measurement: IC50 = 2582 nM (pChEMBL 5.590000152587891)
Descriptors: MW 457.46, ALogP 2.96, HBA 6, HBD 2, PSA 103.39, QED 0.69
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc([N+](=O)[O-])cc2)C(=O)N1
InChIKey: MLXVJXPSNYDYIR-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 287.23, ALogP 0.9, HBA 5, HBD 2, PSA 118.41, QED 0.37
Compound (SMILES): O=C1OC(CCCN2CCN(C(=O)c3cc4ccc(Cl)cc4[nH]3)CC2)c2ccccc21
InChIKey: GDJGODJCAMXOIL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 16.72 nM (pChEMBL 7.78000020980835)
Descriptors: MW 437.93, ALogP 4.27, HBA 4, HBD 1, PSA 65.64, QED 0.61
Compound (SMILES): CCNc1nc(Nc2cccc(S(=O)(=O)NC)c2)ncc1-c1ccc(F)c(OC)c1
InChIKey: NEBOHXOYZBFTJR-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to recombinant his tagged GAK (unknown origin) assessed as dissociation constant by surface plasmon resonance method
Measurement: Kd = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.49, ALogP 3.37, HBA 7, HBD 3, PSA 105.24, QED 0.5
Compound (SMILES): O=C1NC(=O)C(=C/C=C/c2ccc(Cl)cc2)C(=O)N1
InChIKey: VZFCGPHNJJHGTD-OWOJBTEDSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus sortase A N24 deletion mutant using Abz-LPATG-Dnp as substrate preincubated for 20 mins followed by substrate addition by FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 276.68, ALogP 1.65, HBA 3, HBD 2, PSA 75.27, QED 0.64
Compound (SMILES): CN1CCN(C(=O)Cn2cc(CNC(=O)Nc3ccc(F)cc3F)c3cc(F)ccc32)CC1
InChIKey: HKHQEYYGONFDJK-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 459.47, ALogP 3.15, HBA 4, HBD 2, PSA 69.61, QED 0.62
Compound (SMILES): COc1ccc(CCNCc2cccc(OCc3ccccc3)c2)cc1
InChIKey: XVJBWDWEMFRJOI-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 347.46, ALogP 4.61, HBA 3, HBD 1, PSA 30.49, QED 0.57
Compound (SMILES): C[C@@H](Oc1cc(NC(=O)Nc2nc(C=O)c(CN3CCN(C)CC3=O)cc2OCCN2CCOCC2)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: AEFSLXKVONEDJJ-HXUWFJFHSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 712.59, ALogP 3.63, HBA 12, HBD 2, PSA 175.14, QED 0.26
Compound (SMILES): COc1ccc(-c2cc(C3=CS(=O)(=O)c4ccccc4C3=O)on2)cc1
InChIKey: OWXFHZPVTDWPGR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using tyramine as substrate incubated for 20 mins by fluorometric assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 367.38, ALogP 3.36, HBA 6, HBD 0, PSA 86.47, QED 0.71
Compound (SMILES): Cc1ccc(OCC(=O)NC(=N)N)cc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: PHJBXXBJQRTLKG-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 3.03, HBA 4, HBD 4, PSA 117.3, QED 0.37
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NC)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: JXUYFFVRGSEJNG-SOKJKTNSSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 764.01, ALogP 3.04, HBA 11, HBD 7, PSA 187.4, QED 0.15
Compound (SMILES): O=C(CCCCc1ccc(-c2sc3cc(O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1)NO
InChIKey: IIDAWWQDGZPYHJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Val-Gly-(NAc)Lys-AMC as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 572.73, ALogP 6.59, HBA 7, HBD 3, PSA 99.1, QED 0.08
Compound (SMILES): OCc1c[nH]c2cc3cnccc3cc12
InChIKey: DUJQPIQIMIZEKK-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 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 198.22, ALogP 2.21, HBA 2, HBD 2, PSA 48.91, QED 0.63
Compound (SMILES): CC(=O)N1CCN(c2cc(N[C@H](C)c3ccc4ccccc4c3)n3nc(C4CCCC4)nc3n2)CC1
InChIKey: NCGFNVMUBMJNPD-LJQANCHMSA-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 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 483.62, ALogP 4.78, HBA 7, HBD 1, PSA 78.66, QED 0.44
Compound (SMILES): Fc1cc(F)cc(Cc2ccc3[nH]nc(-c4ccn[nH]4)c3c2)c1
InChIKey: YNUFSQIIDHTUSK-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) using TK peptide as substrate incubated for 30 mins in presence of ATP by HTRF analysis
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 310.31, ALogP 3.82, HBA 2, HBD 2, PSA 57.36, QED 0.6
Compound (SMILES): Cc1ccc2c(-c3ccc4ncnc(N[C@H](CO)c5ccccc5)c4c3)c[nH]c2n1
InChIKey: MNVPCONHWCXDES-JOCHJYFZSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) preincubated with enzyme for 10 mins followed by substrate and ATP addition measured after 60 mins by ADP-Glo reagent based assay
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 395.47, ALogP 4.63, HBA 5, HBD 3, PSA 86.72, QED 0.4
Compound (SMILES): CCOc1nc(Cl)cc2c1cnn2C1CCOCC1
InChIKey: KQMCCJYDXIUYTE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin) using FAM-cyclic-3',5'-AMP as substrate incubated for 1 hrs by fluorescence polarization based IMAP assay
Measurement: IC50 = 92.7 nM (pChEMBL 7.03000020980835)
Descriptors: MW 281.74, ALogP 2.83, HBA 5, HBD 0, PSA 49.17, QED 0.81
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C(=O)Nc3cc(N4CCN(C)CC4)cc(C(F)(F)F)c3)ccc2C)no1
InChIKey: HFSSXKOWYYRDCV-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using pEY as substrate incubated for 40 mins in presence of [gamma33P]-ATP by scintillation counting
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 501.51, ALogP 4.57, HBA 6, HBD 2, PSA 90.71, QED 0.53
Compound (SMILES): O=C(NCCc1c[nH]c2ccccc12)NC1(C(=O)Nc2ccc(Cl)cc2)CCCCC1
InChIKey: SYQXQOXHZWUOQB-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 = 248.4 nM (pChEMBL 6.610000133514404)
Descriptors: MW 438.96, ALogP 5, HBA 2, HBD 4, PSA 86.02, QED 0.44
Compound (SMILES): C/C=C/C(=O)Nc1cc2c(Oc3ccc(NC(=O)n4c(=O)c(-c5ccccc5)c(C)n4C)cc3F)cccc2cc1OC
InChIKey: ALVQQLFALDFAEZ-BJMVGYQFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged human recombinant EGFR (695 to end residues) expressed in baculovirus infected Sf9 cells using Poly (4:1 Glu, Tyr) as substrate incubated for 60 mins in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 4832 nM (pChEMBL 5.320000171661377)
Descriptors: MW 580.62, ALogP 6.85, HBA 7, HBD 2, PSA 103.59, QED 0.21
Compound (SMILES): Cc1cccc(CNc2nc(=O)c3c([nH]2)CCN(Cc2ccccc2)C3)c1
InChIKey: XKGLWROCMPQENN-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human Casein lysing protease P (HsClpP) assessed as increase in peptidase activity using fluorescent peptide AC-WLA-AMC as substrate measured after 2 hrs by SDS-PAGE/Kamus brilliant blue assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 360.46, ALogP 3.25, HBA 4, HBD 2, PSA 61.02, QED 0.73
Compound (SMILES): Clc1ccc2c(c1)CC1(CCCOC1)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: LPFHAXLWSVRKLS-KQAFIPIZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 465, ALogP 5.32, HBA 6, HBD 0, PSA 62.06, QED 0.52
Compound (SMILES): N[C@H](Cc1ccc(O)cc1)C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)cc1
InChIKey: OLJPQYYXAYMFLW-HXUWFJFHSA-N
Target: Citron Rho-interacting kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14578
Assay: Inhibition of human recombinant CITK kinase domain assessed as phosphorylation of substrate ULight-ARTKQTARKSTGGKAPRICQLAGC measured after 30 mins by LANCE TR-FRET assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 372.43, ALogP 3.44, HBA 4, HBD 4, PSA 104.03, QED 0.43
Compound (SMILES): O=c1c2sc(=S)n(-c3cccc(Cl)c3)c2nc(CBr)n1-c1ccccc1Cl
InChIKey: IGAFTFSFELNDGS-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 499.24, ALogP 6.17, HBA 6, HBD 0, PSA 39.82, QED 0.25
Compound (SMILES): O=C1/C(=C/c2ccc(F)c(F)c2)Oc2c1ccc(O)c2O
InChIKey: AQEOTHADPCPUCE-SDQBBNPISA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of bovine liver arginase 1 using L-arginine as substrate incubated for 60 mins by OPA-p colorimetric assay
Measurement: IC50 = 312000 nM (pChEMBL 3.509999990463257)
Descriptors: MW 290.22, ALogP 2.99, HBA 4, HBD 2, PSA 66.76, QED 0.63
Compound (SMILES): Cc1ccc(NCc2cn(-c3ccc(C(=O)O)s3)c3ccccc23)cc1C
InChIKey: DDTRSQVBDTUDJB-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 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 376.48, ALogP 5.62, HBA 4, HBD 2, PSA 54.26, QED 0.48
Compound (SMILES): COC(=O)c1ccc2c(c1)CCN2c1ncc2c(n1)n(C1CCOCC1)c(=O)n2C
InChIKey: IQXQSRHBGZQXPA-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK incubated for 30 mins in presence of Mg/ATP by HTRF method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 409.45, ALogP 1.96, HBA 9, HBD 0, PSA 91.48, QED 0.61
Compound (SMILES): C=C(C)[C@@H]1CC[C@]2(C(=O)NCCCc3ccccc3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6OC[C@H](O)[C@H](O)[C@H]6O[C@@H]6O[C@@H](C)[C@H](O)[C@@H](O)[C@H]6O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]12
InChIKey: XMFGIARDWAFNOG-OWQXPTRLSA-N
Target: Pyruvate carboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P11498
Assay: Inhibition of pyruvate carboxylase (unknown origin) by NADH-malate dehydrogenase based spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 868.16, ALogP 5.04, HBA 11, HBD 7, PSA 187.4, QED 0.09
Compound (SMILES): CC1(C)CC(=O)C(C(C2=C(O)CC(C)(C)CC2=O)c2ccc(-c3ccc(C(F)(F)F)cc3)s2)=C(O)C1
InChIKey: VWUBKERRDJUSDF-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN in human HCT-116 cells
Measurement: IC50 = 19750 nM (pChEMBL 4.699999809265137)
Descriptors: MW 518.6, ALogP 7.92, HBA 5, HBD 2, PSA 74.6, QED 0.43
Compound (SMILES): CCc1nn(CC(=O)Nc2ccncn2)c(=O)c2cc3sccc3n12
InChIKey: CWNJFZLUBUHIRK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as reduction in IL-1beta release preincubated with compound for 1 hrs followed by nigericin addition and measured after 3 hrs by HTRF assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 354.4, ALogP 1.7, HBA 8, HBD 1, PSA 94.18, QED 0.6
Compound (SMILES): CN(C(=O)Cc1cccs1)[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@](C)(Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: JKDWGBYCLOGIMA-YUIPBYEFSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Antagonist potency at human NMUR1 stably expressed in CHO cells by Fluo-4 AM dye based calcium mobilization assay
Measurement: Kd = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 912.13, ALogP 0.93, HBA 9, HBD 11, PSA 310.6, QED 0.03
Compound (SMILES): O=C(CNS(=O)(=O)c1ccccc1F)Nc1ccc2c(=O)n3c(nc2c1)CCC3
InChIKey: DFDUUPBFMOPMBE-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 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 416.43, ALogP 1.4, HBA 6, HBD 2, PSA 110.16, QED 0.65
Compound (SMILES): Cn1cc(I)c2cc3ccncc3cc21
InChIKey: ZPPUKWWXIZXHBA-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 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 308.12, ALogP 3.33, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccc(Cl)c(Cl)c3)c2=O)c1
InChIKey: YUNXQEMQZYKPTQ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 559.29, ALogP 6.19, HBA 8, HBD 0, PSA 58.28, QED 0.22
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCOC)c2n1
InChIKey: SPIQQRISTXTNBC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 31400 nM (pChEMBL 4.5)
Descriptors: MW 435.92, ALogP 4.17, HBA 7, HBD 1, PSA 81.93, QED 0.49
Compound (SMILES): CC(C)c1cnn2c3nc(nc12)NCC1(CCCCc2c(F)cccc2CN3)CCNCC1
InChIKey: FPTHHKVHJDUFEA-UHFFFAOYSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MNAT1 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based luminescence microtiter plate reader analysis
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 451.59, ALogP 4.51, HBA 7, HBD 3, PSA 79.17, QED 0.51
Compound (SMILES): N#CC1(NC(=O)[C@H](CC2CCCCC2)N[C@@H](c2ccc(F)cc2)C(F)(F)F)CC1
InChIKey: LKRDPVWRAPYBTP-ROUUACIJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.44, ALogP 4.53, HBA 3, HBD 2, PSA 64.92, QED 0.65
Compound (SMILES): C[C@H]1CN(C2CCN(c3cc(F)ccn3)CC2)[C@@H](Cc2ccc(Cl)cc2)CO1
InChIKey: MQOGPGGGVBLMMY-KKSFZXQISA-N
Target: Chitinase-3-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36222
Assay: Displacement of biotinylated ((2R,5S)-5-(4-chlorobenzyl)-4-(1-(pyridin-2-yl)piperidin-4-yl)morpholin-2-yl)methyl 41-oxo-45-((3aS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol4-yl)-4,7,10,13,16,19,22,25,28,31,34,37-dodecaoxa-40-azapentatetracontanoate from human His-tagged CHI3L1 (1 to 383 residues) expressed in HEK293F cells incubated for 1 hr by competitive AlphaScreen assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 403.93, ALogP 4.17, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CC(C)(C)n1cc(-c2ccc3cn([C@H]4CC[C@H](CNC(=O)c5cc(F)c(O)c(F)c5)CC4)nc3c2)cn1
InChIKey: VWGMFUQAQVAWKV-VVOJOOEHSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using estradiol and NAD as substrate incubated for 2 hrs by Envision plate reader analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 507.59, ALogP 5.8, HBA 6, HBD 2, PSA 84.97, QED 0.36
Compound (SMILES): CCS(=O)(=O)Nc1cc(-c2cc(NCc3ccc(N(C)C)cc3)c(=O)n(C)c2)cc2c1ccn2C(C)(c1ccccn1)c1ccccn1
InChIKey: KJGMBGXXQMKOLG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to his6-tagged human BRD4 BD1 (44 to 168 residues) expressed in Escherichia coli Rossetta BL21 (DE3) cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 710.1 nM (pChEMBL 6.150000095367432)
Descriptors: MW 661.83, ALogP 6.05, HBA 9, HBD 2, PSA 114.15, QED 0.17
Compound (SMILES): CCN1CC(n2c(=O)n(C)c3ccc(-c4cc(C(=O)NCc5c(C)cc(C)[nH]c5=O)c(C)c(N(CC)C5CCOCC5)c4)cc32)C1
InChIKey: YUCLYAXFVKBWMH-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 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 626.8, ALogP 4.43, HBA 8, HBD 2, PSA 104.6, QED 0.29